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QuanLab Forms 3.1 User Guide Version A

1. Qual m z 52 00 781 7820 38 96 4 04 64 04 24 2 6 2 8 RT min Qual m z 79 00 Arean1315803 zu 9o 1130 94 96 66 23 126 23 2 Relative inter E o 3 8 4 0 4 2 4 4 RT min Qual m z 57 00 Areais0574506 xs 9 8581 97 0 00 56 51 2 Relative inter E o 4 4 4 6 4 8 5 0 RTimin Qual m z 42 00 Area 1705608 9 29 97 0 00 96 50 04 96 2 Relative vr E o 4 8 5 0 5 2 5 4 RT min 278 QuanLab Forms 3 1 User Guide Qual m z 51 00 Areai 8792 713018 07 96 u o E Range 14 12 74 12 50 40 30 20 10 o 2 4 2 6 2 8 3 0 RTimin Qual m z 65 00 Area 791342 ux 1680 16 70 1 o Rang 0 00 46 73 50 40 30 20 10 D 3 8 4 0 4 2 4 4 RTimin Qual m z 92 00 Area 1649711 404 Ratio 136 93 96 Range 19 34 35 92 z 50 40 so 20 10 D 3 8 4 0 4 2 RTimin Qual m z 42 00 Area 4269765 13465 22 96 83 76 96 143 7 Relative Inter 4 0 4 2 4 4 4 6 Relative Inter 4 2 4 4 4 6 4 8 RTimin Qual m z 71 00 Area 4307139 175 69 ge 0 00 96 44 70 96 4 8 5 0 5 2 5 4 RT min RT Relative Intensity w oo O 00000060086 RT Relative intensity E w ooo 000600006 O RT Relative Intensity w oo O 0000600086 6 e n RT Relative intensity A N G bh ud wo 0090550990559 gt o gt
2. To specify no maximum concentration From the Method column list box select None Figure 28 Blank page General Compounds Table 31 Blank parameters Sheet 1 of 2 Parameter Description RT Retention time The time after injection at which the compound elutes The total time that the compound is retained on the GC column Compound The compound name QuanLab Forms 3 1 User Guide 125 4 Using the Method Development Mode Working with Master Methods Table 31 Blank parameters Sheet 2 of 2 Parameter Description Method The evaluation process used for comparing the calculated concentration You can specify no maximum a specific concentration or a percentage of the LOR LOD or LOQ Percentage The percentage of the LOR LOD or LOQ if you are using the percentage approach Max Conc The maximum concentration if you are using an absolute value Shortcut menu Copy down Copies the selected column value to all rows in that column For detailed instructions about using the Copy Down command see Appendix B Using Copy Down and Fill Down Display retention time Displays or hides the RT column in the compound list column Delete compound from Removes the selected compound from the current master method method ISTD Use the ISTD page to review the response and retention time of internal standards if available The QuanLab Forms application makes the evaluation by comparing the area and retention t
3. bag a eo Relative intensity ta ooo 000000 O B o o o RT Relative intensity 2 Hec bh ud ouo 9909905000055 6 gt gt a o a N a 2 61 342010_a004 100 9 8 7 6 5 4 2 2 4 2 6 2 8 3 0 RTimin 4 04 342010 004 100 9 8 7 6 5 4 2 3 8 4 0 4 2 4 RT min gt 4 02 342010 a004 100 9 8 7 6 5 4 2 3 8 4 0 RTimin 4 31 342010 a004 RTimin 4 65 342010 s004 100 9 8 7 6 5 4 2 44 4 6 RTimin 5 11 342010 s004 RT min Thermo Scientific High Density Sample Report 3 Long High Density Sample Report 3 Long Lab name Thermo Fisher Laboratory Instrument ThermoFisher Instrument User AMER jessie butler Batch March48270B_8level_342010_a Sample ID 5 diesel Relative intensity 2 4 2 6 2 8 3 0 RT min Pyridine RCRA Quan m z 79 00 Total Area 291 Peak Area 291 RT 2 61min 2 59 Amount 0 002 ng uL Relative Intensity 3 8 4 0 4 2 4 4 RT min Methyl methanesulfonate Quan m z 80 00 Total Area 116346 Peak Area 116346 RT 4 04min 3 80 Amount 3 298 ng uL im Relative Intensity un o 416 425 gt 3 8 4 0 4 2 RT min 2 fluorophenol sur Quan m z 112 00 Total Area 4466909 Peak Area 4466909 RT 4 02min 4 02 Amount 38 169 ng uL Flag legend LOD lt J lt LOQ I Ion ratio failure C Carryover Linearity limit D Detection limit Q Quan limit POS Rpt
4. Search index method used to search the NIST library Reverse search index method used to search the NIST library Match probability Library compound that matches the identified peak Shortcut menu command that removes the selected peak from the peaks list The chromatogram navigation pane displays all peaks in the selected sample The peak selected in the Peaks pane is indicated with a red marker Follow these procedures To zoom in on a peak To manually add a peak 4 To zoom in on a peak 1 In the chromatogram navigation pane drag the cursor to delineate a rectangle around the peak The delineated area expands to fill the view to help you examine the peak limits for enhanced review and confirmation 2 To restore the default view right click the chromatogram navigation pane and choose Reset Scaling from the shortcut menu To manually add a peak 1 Zoom in to make it easier to identify the peak you want to add to the results set 2 93 2 90 3 05 2 8 3 0 QuanLab Forms 3 1 User Guide 225 5 Using the Production Mode Working in Data Review 2 Right click the chromatogram navigation pane and choose Add Peak from the shortcut menu 3 Click to indicate the left and right base points for the peak The QuanLab Forms application marks the peak in the chromatogram navigation pane 2 9 3 0 The QuanLab Forms application places the peak delimiter tags at the base point locations and automati
5. 14 00 3400 31 00 9 00 m Pwrazine 1 4 dioxide MAIMLIB NL 999 BP 112 00 112 00 11 Optional In the Add New Compound dialog box do the following a To use a compound other than the compound already in the library scroll to the spectrum for that compound and select the compound name in the header of the spectrum pane zd Pyrazine 1 4 dioxide MAINLIB ia 40 SE 410 MF 1 select compound NL 999 BP 112 00 112 00 m tm m Relative Intensity m c c ho t 20 00 94 00 c b In the Type of Compound to Add list select a compound type c Click OK 12 Repeat these steps for each compound you want to add to the method For a detailed description of all parameters on the Detection page see Editing the Compounds Page on page 80 Thermo Scientific QuanLab Forms 3 1 User Guide 89 4 Using the Method Development Mode Working with Master Methods S l S To change the compound reference spectrum In the raw file chromatogram pane select a peak The QuanLab Forms application displays the spectrum for the selected peak in the spectrum pane In the raw file spectrum pane right click and choose Use This Spectrum for Compound Reference Spectrum from the shortcut menu Choose either Update Spectrum Only or Update Spectrum and Ion Ratios The QuanLab Forms application replaces the spectrum in the Spectrum page of the quan peak pane with this spectrum If
6. 286 QuanLab Forms 3 1 User Guide Method Report Level Page number Page 10 of 36 Thermo Scientific A Reports sample Standard Reports Method Report Method name EC25B 8level 322010 a EPAMethod8270B 8level Page number Page 11 of 36 Master method name EPAMethod8270B 8level Current calibration file EC25B 8level 322010 a calx Assay type Robustness lon range calc method Level 4 Inj vol 1 000 Instrument method TargetsSplit Tune Breakdown method DFTPPSplit Report options Quan report options EnviroLab Forms settings Report concentration Always Quan flags Decimal places to be reported 3 Flag values below LOD False Show chromatogram on Quantitation True Flag values below LOQ False report Flag values above LOR False Display valid compound only True Flag values above ULOL False Flag values above Carryover False Qual options Flag values between LOD and LOQ True Sort Qual results by Reverse Search Index Enable limiting peaks True Correct for surrogates option Limit Peaks to Top 10 by Height Correct for surrogates False User interface options Shade row when sample is outside True of evaluation criteria Separate ion overlay display True Use alternative calibration report True format Show quan flags and legend True Thermo Scientific QuanLab Forms 3 1 User Guide 287 A Reports sample Standard Reports Method Report Method name EC25B 8level 322010 a EPAMethod8270B 8level
7. E9JV PIS e N Mb gt 2 9 A 2 lt q gt amp amp iV ZyX L M SOUI UGUO 0816 0 ZvM Z 9v09 4 XZ 9 80Z ZvX8 96 8 S A XeoX XNA alld HED xBnup x xniq x6nip POYJOWN xBnup x6nip eureN punoduioo ojeuJeyv yod y uonesqeg Punodwoyg 00007 00007 00001 00 0S 00 Sc 00 0L 00 OL 00 01 junouly piS pejeJ469ju Ajenueyy 80 xBnup 40 xBnup 90 xDnup co xDnup yo xDnup co xDnup zo xBnup LO xBnup 9UIEN 9II4 x xniq eiuer jueuunJjsu JeusiJouu9u Asoyesoge 7 Jousi JouuJ9U 9 e2 G eo r eo e g eo jeo 1ed Jeo Jo 9 eV les onespen yoyeg Jes JJu uinnsu OWEN qe Thermo Scientific QuanLab Forms 3 1 User Guide 266 A Reports sample Standard Reports V N V N V N seld ASH Jo z abed 00 0021 00 096 000227 o buey XxeyN 00 008 00 079 00087 abuey ui juu 6d ju 6d ju 6d spun junowy y pasenbs Y Y 10 28J suodS 4 GSY A s8e J uoneiqileo E 99 816 v9c 0c L6EFrEOL 8 188 ELL LL CS8626 t 06S GV Cl 689786 wy 9 eO oneJesuodsoM ealy SI 00 00L 0 01960c 00 00L LECOGELL 00 001 9E9LS0C1 junOWY SI g 1V PIS e q N ogey een tT Bey ZyX b M 910u5 uiBuQO 09460 p 9v09 4 XC 9 80 Z cyX8 9648 8 A x nup x eo x xniq xDBnup xBnup x xniq 9 I4 NED POYIOIN xDBnup ojeuJ
8. Heachloroethane 100 hb c DIM did in irrabenzene cd gt m 1 2 4 Trichlorobenze me 70 E t M aphthalene d8 B E B g 50 Hexachloropropene a au lt 40 Hexachlorobutadiene e Pentachloroethane 20 1 2 4 5 Tetrachlarab 10 496 5 04 516 535 551 Hexachlorocyclopen 5 2 RTimin 4 8 5 0 5 2 5 4 z Fluarabiphenul RT min 2L hlerenaphthalene IF Times ii Signal Jetect s on Signal Detect Ratios Acenaphthene d1 0 spected HT min 14 Detector Hydrogen bromide I HT min gt Filter Hexachlarabenzene Window sec Fhenanthrene d1l Trace Mass range w ei width min I p Terphengl di4 L hrisene d17 nes we cum cum cum EM c SAM ms2 330 1 3c9cid 20 00 70 151 32 07 NL 10441216 BP 14 149 92 100 Relative Intensity E ch er c ha m 154 86 281 02 419 23 m 4 0 4 5 5 0 200 400 RT min m z RT 4 435 32791478 0 Cy XcaliburidatayLabFarrr 94 QuanLab Forms 3 1 User Guide Thermo Scientific Thermo Scientific Parameter Compound list Quan peak Filter Reference chromatogram and spectra Additional pages Times Signal Detect Spectrum Ratios 4 Using the Method Development Mode Working with Master Methods Table 17 Detection page parameters Description Lists all compounds in the master method Displays a chromatogram for the quan peak and its confirming ions The quan peak and confirming ion panes includ
9. Lab name Thermo Fisher Laboratory Instrument ThermoFisher Instrument Method EC25B 8level 322010 a EPAMethod8270B 8level User AMERYessie butler EPAMethod8270B 8level Batch EC25B 8level 322010 a Cali File EC25B 8level 322010 a calx Compound 1 2 3 4 5 6 7 Type RRF RSD N Nitrosodimethylamine 0 643 0 659 0 638 0 687 0 658 0 644 0 719 A 0 675 6 05 Pyridine RCRA 1 225 1 306 1 374 1 439 1 457 1 627 1 574 A 1 446 9 72 2 Picoline 1 448 1 579 1 713 1 802 1 613 1 827 1 982 A 1 742 10 91 N Nitrosomethylethylamine_APP9 0 765 0 737 0 746 0 692 0 637 0 714 0 778 A 0 733 6 91 Methyl_methanesulfonate 0 369 0 357 0 385 0 392 0 457 0 582 0 453 A 0 433 17 08 2 fluorophenol sur 1 435 1 441 1 549 1 304 1 379 1 434 1 546 A 1 436 5 70 N Nitrosodiethylamine_APP9 0 656 0 642 0 766 0 685 0 629 0 745 0 822 A 0 721 10 89 Ethyl_methanesulfonate 1 009 1 041 1 094 1 080 0 943 1 099 1 270 A 1 097 10 02 phenol d5 sur 1 977 1 942 1 980 1 946 1 836 2 009 1 939 A 1 957 2 98 Phenol CCC 2 032 2 179 2 084 2 182 1 891 2 147 2 378 A 2 161 7 79 Aniline 2 596 2 622 2 862 2 841 2 597 2 703 2 924 A 2 747 4 82 Bis 2 chloroethyl ether 1 490 1 341 1 456 1 482 1 348 1 432 1 588 A 1 479 7 99 Pentachloroethane 0 563 0 553 0 468 0 496 0 487 0 506 0 548 A 0 520 6 79 2 chlorophenol 1 565 1 576 1 699 1 760 1 627 1 822 1 991 A 1 746 9 10 1 3 Dichlorobenzene 1 529 1 484 1 627 1 555 1 547 1 584 1 628 A 1 576 3 64 1 4 DICHLOROBENZENE D4 IS 3012531 3099422 3125886 3396342 3303584 3122591 2917955
10. You cannot submit the batch for processing until you save it d To save the batch choose File gt Save gt Batch or click the Save icon A text message informs you that the master method and instrument method for the batch will also be imported e Click OK to dismiss the text message and continue saving the batch or click Cancel to terminate the Save process The Batch Save dialog box opens Thermo Scientific QuanLab Forms 3 1 User Guide 171 5 Using the Production Mode Working in Batch View Batch 5ave Select a project and subpraject to save the batch rd a sa Wm Batch lib Project ve to filename Gatch 5 f Selecta project and subproject where you will save the batch g Type a name for the batch h Doone of the following Type a new name for the batch and click OK _Or Select a batch name to overwrite and click Overwrite To open a batch from the Recent Files list 1 Click Production from the dashboard or the navigation pane Production The Production navigation pane opens When you save a batch it is added to the Recent Files list The Recent Files list displays a list of your most recently saved batches Batch Yiew L New batch E Open batch Recent Files Batch_calz Batch_call 2 Click the batch name in the Recent Files list Do not double click The selected batch opens in the Batch View To edit column values 1 Type a file name in the Fil
11. off Enables the fields in the User area where you can enter information for a new user Deletes all information for the selected user Enables the User area where you can edit any of the parameters for the selected user Adds the new parameter values to the User Listing table and disables the parameters in the User area Discards all new or edited information Thermo Scientific User Roles User Permissions Manager IT Administrator Thermo Scientific 3 Using the Configuration Mode User Administration This section describes the responsibilities for five different types of users Manager IT Administrator Supervisor Technician and QAQC A Manager or an IT Administrator assigns you to a role that gives you permission to access specific modes of the QuanLab Forms application When you log on the dashboard displays links to only the modes that you can access Table 6 User roles and permissions User role neun Production Configuration Development Manager x x x IT Administrator x Supervisor x x Technician x QAQC x As a user in the role of Manager you review graphically applicable data and manipulate data batches methods and instruments A manager is responsible for these tasks Creating or editing methods for new levels of detection or adding new compounds to the existing database Reviewing data from the mass spectrometer Running samples and reviewing data collected by others R
12. on page 165 New batch Opens a new unnamed batch with one Unknown sample See Creating a New Batch on page 165 Open batch ___ Opens the Open Batch dialog box where you can select a saved batch to edit Editing a Batch on page 170 Recent Files Displays recently saved batches Data Review See Working in Data Review on page 200 Report View See Working in Report View on page 232 Local Method See Working in the Local Method View on page 248 164 QuanLab Forms 3 1 User Guide Thermo Scientific Working in Batch View From the Batch view you can manually create and edit a new batch or open and edit a 5 Using the Production Mode Working in Batch View previously saved batch You can also use a batch wizard to define a sequence of various sample types to be assembled into a batch of samples When you submit a batch you can acquire process or create reports for the submitted samples This section contains information about the following tasks Creating a New Batch Editing a Batch Submitting a Batch Using a Batch Template Creating a Batch Using the Batch Wizard Specifying Sample Types Creating a New Batch Thermo Scientific From Batch view you can create a new batch Follow these procedures To create a batch To add samples to the list To insert samples into the list To import samples into the list To copy a sample To re inject a sample To edit column values To rearrange
13. Apex retention time for the method integrated peak Height for the method integrated peak Area for the method integrated peak Apex retention time for the manually integrated peak Height of the manually integrated peak Area of the manually integrated peak Table 70 QC Report Active View values Sheet 1 of 2 Column Curve Type Daily RF Mean RF Min RF RF D Description L Linear A Average RF Q Quadratic The response factor value for Average RF curve types For all other curve types this column is blank The average response factor as found in the calibration file Displayed for Average RF curve types For all other curve types this column is blank Minimum QC response factor as found on the QC Check page in the method Percent difference between daily and average response factor QuanLab Forms 3 1 User Guide 245 5 Using the Production Mode Working in Report View Table 70 QC Report Active View values Sheet 2 of 2 Column Max RF Diff 96 QC Amount Calculated Amount Amount 96 Difference Max Amount Difference Description Maximum QC response factor as found on the QC Check page in the method The amount defined by the level for the compound Reportable amount of concentration Percentage difference between the calculated amount and the QC amount Use the injected concentration to calculate this value Maximum allowed percentage difference between the calculated am
14. Configuration SCIENTIFIC Table 3 QuanLab Forms dashboard parameters Sheet 1 of 2 Parameter Description Real Time Status Opens the real time display for the current acquisition The acquisition progress is displayed within the current mode window Help Opens the QuanLab Forms Help Log Off Logs off the current user and displays the logon screen This function is available only when user security is enabled See Specifying the General Configuration on page 37 Production Opens the Production mode where you can create and review batches batch data reports and local methods See Using the Production Mode on page 163 14 QuanLab Forms 3 1 User Guide Thermo Scientific 2 Getting Started Choosing a Mode Table 3 QuanLab Forms dashboard parameters Sheet 2 of 2 Parameter Description Method Development Opens the Method Development mode where you can create a master method an instrument method or a development batch See Using the Method Development Mode on page 49 Configuration Opens the Configuration mode where you can set permissions assign users to roles configure available reports and import new reports and maintain the various databases including the Compound Datastore See Using the Configuration Mode on page 17 Thermo Scientific QuanLab Forms 3 1 User Guide 15 MEN E Using the Configuration Mode This chapter discusses the configuration tasks assigned to the IT Administrator and Manag
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16. conditions Or Requires that any of the specified filter criteria be met conditions Add a Adds a new empty condition to the filter criteria condition Delete Deletes the selected condition Click the box at the left of the row to select condition the condition Operator The mathematical function applied to the operand Operand The arguments to which the operator is applied 310 QuanLab Forms 3 1 User Guide Thermo Scientific S M index Symbols csv defined 2 meth defined 2 pmd defined 2 raw defined 2 xml defined 2 background scans parameter 102 Test parameter 119 A Account Number parameter 23 Acquire a new raw data file parameter 61 Acquisition List page Master Method View 80 Active parameter Breakdown 124 Identification 85 Active View page 236 Add a condition parameter 310 Add a mass as new confirming ion command 112 Add Compound command 32 Add Folder parameter 34 Add Group command 131 Add this mass to existing quan mass ranges command 111 Add to CDS command 63 Add Transition Information command 32 Add user parameter 24 Amount parameter 114 And conditions parameter 310 Application Configuration view 37 Area noise factor parameter 104 Area scan window parameter 106 Area tail extension parameter 106 Assay type parameter Batch Wizard 188 General page 77 Associate a Raw Data File dialog box 65 Associate a Raw Data File parameter 65 automated background subtraction options 74 Thermo Sc
17. 3 4 2010 12 33 49 PM 596 diesel 342010 a004 Pyridine RCRA Methyl methanesulfonate Quan m z 79 00 Total Area 291 Peak Area 291 Quan m z 80 00 Total Area 116346 Peak Area 116346 RT 4 04min 3 80 Amount 3 298 ng uL Relative Intensity Relative Intensity RT 2 61min 2 59 Amount 0 002 ng uL 261 271 5g 291 3 8 4 0 4 2 4 4 RT min Qual m z 79 00 Area 1315803 Ratio 1130 94 96 Range 66 23 96 126 23 96 2 4 2 6 2 8 3 0 RT min Qual m z 52 00 Area 22781 Ratio 7820 38 96 Range 4 04 96 64 04 96 Relative Intensity Relative Intensity 3 8 4 0 4 2 44 2 4 2 6 2 8 RT min RT min N Nitrosodiethylamine APP9 Quan m z 102 00 Total Area 123218 Peak Area 123218 RT 4 31min 4 29 Amount 2 097 ng uL 2 fluorophenol sur Quan m z 112 00 Total Area 4466909 Peak Area 4466909 RT 4 02min 4 02 Amount 38 169 ng uL Relative intensity Relative Intensity Qual m z 57 00 Area 10574506 Ratio 8581 97 Range 0 00 56 51 Qual m z 64 00 Area 1226993 Ratio 27 47 Range 20 27 37 64 Relative Intensity Relative Intensity 4 10 4 17 423 4 2 4 4 RTimin phenol d5 sur Quan m z 99 00 Total Area 5690795 Peak Area 5690795 RT 5 11min 5 11 Amount 35 680 ng uL Ethyl methanesulfonate Quan m z 79 00 Total Area 566359 Peak Area 566359 RT 4 65min 4 63 Amount 6 337 ng uL Relative Intensity Relative Inten
18. Compounds HALE Bmups Reports Acquisition List Identification Detection Calibration Calibration levels QC levels HT Compound Uri Oe Qc3 17 62 1 Methyldodecylamine 10 000 15 000 25 000 g 53 8 53 Allidochlor 10 000 15 000 25 000 um w cum Thermo Scientific Table 26 QC levels parameters RT Compound QCI QCz QC levels Level 96 Test Shortcut menu Copy down Display retention time column Delete compound from method Description Retention time The time after injection at which the compound elutes The total time that the compound is retained on the GC column The compound name User defined quality control levels for the compound User defined quality control level names A value for the acceptable difference as a percentage between the known amount and calculated measured amount of each QC level Copies the selected column value to all rows in that column For detailed instructions about using the Copy Down command see Appendix B Using Copy Down and Fill Down Displays or hides the RT column in the compound list Removes the selected compound from the current master method QuanLab Forms 3 1 User Guide 119 4 Using the Method Development Mode Working with Master Methods Editing the QAQC Page Use the QAQC page to set limits and ranges so the QuanLab Forms application can review the data and results as an aid to final approval From th
19. Custom Reports To open the Reports page of the Application Configuration view 1 Click Configuration from the dashboard or the navigation pane The Configuration navigation pane opens 2 Click Application Configuration The General page of the Application Configuration view opens 3 Click the Reports tab The Reports page of the Application Configuration view opens 42 QuanLab Forms 3 1 User Guide Thermo Scientific Standard Reports Thermo Scientific 3 Using the Configuration Mode Application Configuration The QuanLab Forms application supplies standard reports Example PDFs of standard report formats are located in the following folder C Thermo Shared ExampleReports Follow these procedures S To specify which standard reports are available To import new standard report types To specify which standard reports are available Click the Standard Reports tab The Standard Reports page opens This page is the default when you first open the Reports page See Standard Reports page on page 44 Use the directional arrows to move reports from the Installed Reports pane to the Displayed Reports pane Tip Use the CTRL or SHIFT keys to select multiple reports All reports in the Displayed Reports pane are available to users in the Method Development and Production modes Do one of the following To return the report selections to their original state when you first opened thi
20. EN NH Using the Method Development Mode This chapter includes method development tasks assigned to the Supervisor or Manager roles Contents Working with Master Methods Working with Instrument Methods Working with Development Batches From the Method Development mode you can create a master method or an instrument method and you can create a development batch to test your instrument method with a sample batch To access the Method Development mode Click Method Development from the dashboard or the navigation pane The Method Development navigation pane opens Thermo Scientific QuanLab Forms 3 1 User Guide 49 4 Using the Method Development Mode Figure 9 Method Development navigation pane i Method Development Method View L Create method BE Open method amp Export SRM data Recent Files Instrument View New instrument method ES Open instrument method Development Batch ES Select batch location n Mew sample lisk Open Qual Browser Production Method Development Configuration Table 12 Method Development navigation pane functions Sheet 1 of 2 Method View See Working with Master Methods on page 52 Create method Opens the Create Master Method dialog box where you can choose the process you want to use to begin your master method Open method Opens the Open Master Method dialog box where you can choose a master method to open 50 QuanLab Forms 3 1
21. No No No No No No No No No No No No No No No No No No No No Yes No No No No No No No No No No A Reports sample Standard Reports Page 1 of 36 Reference compound 1 4 DICHLOROBENZENE DA IS 1 4 DICHLOROBENZENE DA IS 1 4 DICHLOROBENZENE DA IS 1 4 DICHLOROBENZENE DA IS 1 4 DICHLOROBENZENE DA IS 1 4 DICHLOROBENZENE DA IS 1 4 DICHLOROBENZENE D4 IS 1 4 DICHLOROBENZENE D4 IS 1 4 DICHLOROBENZENE D4 IS 1 4 DICHLOROBENZENE DA IS 1 4 DICHLOROBENZENE DA IS 1 4 DICHLOROBENZENE DA IS 1 4 DICHLOROBENZENE DA IS 1 4 DICHLOROBENZENE DA IS 1 4 DICHLOROBENZENE DA IS 1 4 DICHLOROBENZENE DA IS 1 4 DICHLOROBENZENE D4 IS 1 4 DICHLOROBENZENE D4 IS 1 4 DICHLOROBENZENE D4 IS 1 4 DICHLOROBENZENE D4 IS 1 4 DICHLOROBENZENE D4 IS 1 4 DICHLOROBENZENE D4 IS 1 4 DICHLOROBENZENE DA IS 1 4 DICHLOROBENZENE DA IS 1 4 DICHLOROBENZENE DA IS 1 4 DICHLOROBENZENE DA IS 1 4 DICHLOROBENZENE DA IS 1 4 DICHLOROBENZENE DA IS 1 4 DICHLOROBENZENE D4 IS 1 4 DICHLOROBENZENE DA IS 1 4 DICHLOROBENZENE DA IS 1 4 DICHLOROBENZENE DA IS 1 4 DICHLOROBENZENE DA IS 1 4 DICHLOROBENZENE DA IS 1 4 DICHLOROBENZENE DA IS NAPHTHALENE D8 IS NAPHTHALENE D8 IS NAPHTHALENE D8 IS NAPHTHALENE D8 IS NAPHTHALENE D8 IS NAPHTHALENE D8 IS NAPHTHALENE D8 IS NAPHTHALENE D8 IS QuanLab Forms 3 1 User Guide 283 A Reports sample Standard Reports Method Report
22. Peak height gt T ailing factor Min peak height SM 3 Peak S N cutoff 200 05 Valley rise Valley SH E H background scans S 3l Report nog ze az ARS 0 23 E 0 59 0 2 0 4 0 6 Confirming peak 1 465 30 420 38 nr je Relative Intensity amp om c o D O28 D o1 La D Signal Detect Ratios e Standard Genesis Smoothing SAN threshold I Enable valley detection Expected width sec 0 00 MH Constan peak width Peak height 3 Tailing factor Min peak height 5 M Peak S N cutoff Valley rise 5 Valley S H H background sc Report noise as BNE QuanLab Forms 3 1 User Guide 99 4 Using the Method Development Mode Working with Master Methods 100 Table 20 Detect parameters for Standard Genesis Sheet 1 of 3 Parameter Sensitivity Detection method Smoothing S N threshold Enable valley detection Expected width sec Constrain peak width QuanLab Forms 3 1 User Guide Description Specifies the Standard Genesis peak detection algorithm Highest peak Uses the highest peak in the chromatogram for component identification Nearest RT Uses the peak with the nearest retention time in the chromatogram for component identification Determines the degree of data smoothing to be performed on the active component peak prior to peak detection and integration The ICIS peak detection algorithm uses this value Range Any odd integer fr
23. STRE Pta ms s L Wicaliburvdata LabFormns Raw Filesslevell rave Mass precision decimal places P oc e If the compounds in the imported Xcalibur method file are not in the Compound Datastore the QuanLab Forms application displays the compounds in the Edit Compound Dependent Parameters dialog box Continue to Method Addtocds 10 Optional Select the compounds you want to add to the Compound Datastore and click Add to CDS Thermo Scientific QuanLab Forms 3 1 User Guide 63 4 Using the Method Development Mode Working with Master Methods 11 12 13 14 The selected compounds are added to the current compound datastore Note To add these compounds to the datastore you must use the Add to CDS command before you continue to the method To add these compounds to your method and close the dialog box click Continue to Method All compounds found in the imported Xcalibur method are added to your method The QuanLab Forms application displays the General page of the Master Method View From the Instrument Method list on the General page select an instrument method From the Breakdown method list select a breakdown method if different from your instrument method To save the new method choose File Save from the main menu For a detailed description of how to modify a master method see Editing a Master Method on page 70 64 QuanLab Forms 3 1 User Guide Thermo S
24. Total Area 1223301 Ratio 24 50 96 Ratio 23 27 96 Total Area 3099422 Peak Area 1223301 Range 0 00 96 53 80 96 Range 0 00 96 53 68 96 Peak Area 3099422 RT 5 57min 5 57 RT 3 36min 3 36 Amount 40 000 ng uL Amount 9 062 ng uL TAmount 10 000 ng uL Flag legend LOD lt J lt LOQ I lon ratio failure C Carryover Linearity limit D Detection limit Q Quan limit POS Rpt limit b Blank s Solvent blank Thermo Scientific QuanLab Forms 3 1 User Guide 273 A Reports sample Standard Reports High Density Sample Report 1 High Density Sample Report 1 Lab name Thermo Fisher Laboratory Page 1 of 5 Instrument ThermoFisher Instrument Method March48270B 8level 342010 a EPAMethod8270B 8level User AMERYessie butler EPAMethod8270B 8level Batch March48270B 8level 342010 a Cali File EC25B 8level 322010 a March48270B 8level 342010 a calx Sample ID Filename Sample Name File Date Comment 5 diesel 342010 a004 3 4 2010 12 33 49 PM Pyridine RCRA Methyl methanesulfonate 2 fluorophenol sur N Nitrosodiethylamine APP9 Quan m Quan m z 80 00 Pu Quan m z 112 00 T Quan m z 10 Total al Area 116346 Total Area 4466909 Total Area Peak ek 116346 Peak 4466909 Peak A 431 a idee a idee a Rise idee in 4 02 416 425 43 Amouri 0 002 ng ull 55 ZZ 255 291 D 2 4 2 6 2 8 3 0 RTimin 4 0 4 2 RT min 4 4 4 6 RTimin o N E
25. W TRACE GC Ultra Oven Enable Cryo Max Temp C 350 Post Hun Conditions Temperature 9 Time min o Pressure Left psi 05 Pressure Right psi s Acquisition Time mir Oven Runtime 500 1605 Hamps Hate Temp Hold Time Emin PC minutes Initial 40 Preo Hun Timeout min 10 00 E quilibratian Time min 0 50 C Specific Time Note Io open Help for any of your configured instruments click Help on the instrument page 154 QuanLab Forms 3 1 User Guide Thermo Scientific 4 Using the Method Development Mode Working with Development Batches Working with Development Batches In the Development Batch view you can test your instrument method in real time by creating and acquiring test samples Development batches let you test different instrument methods and optimize parameters such as MS source parameters and autosampler variables to find the best conditions for a master method Development batches are not designed for high throughput in everyday analysis This section includes instructions for the following tasks Creating a Development Batch Editing Samples in a Development Batch Acquiring Samples in a Development Batch Creating a Development Batch You create a development batch to test your instrument method and use it to acquire samples only once You cannot save a development batch Follow these procedures To open the Dev
26. s m z value indicates that the ion is selected 2 Right click and choose Add This Mass to Existing Quan Mass Range from the shortcut menu You can now update the ion ratios to adjust the confirming ion comparisons to the new summed quan peak signal 4 To adda quan peak to an existing compound 1 Click the peak in the Quan Peak chromatogram pane The mass spectrum for the peak is displayed in the Spectrum pane 2 In the Spectrum pane pause the cursor over the m z value for an ion A red box around the ion s m z value indicates that the ion is selected 116 835311889648 605679 3 Right click and choose Set This Mass as New Quan Peak from the shortcut menu The QuanLab Forms application adds this ion as a new quan peak New quan peak mass 5 18 5 33 4 8 5 0 5 2 5 4 RT min Thermo Scientific QuanLab Forms 3 1 User Guide 109 4 Using the Method Development Mode Working with Master Methods To add one or more confirming ions to an existing compound 1 Click the peak in the chromatogram pane The mass spectrum for the peak is displayed in the Spectrum pane 2 In the Spectrum pane pause the cursor over the m z value for an ion A red box around the ions m z value indicates that the ion is selected 3 Right click and choose to Add This Mass as New Confirming Ion from the shortcut menu The QuanLab Forms application adds the selected mass as a confirming peak for this quan peak QuanPeak1 Q
27. sample A user defined alphanumeric string that identifies a sample A user defined name that identifies a sample A user defined comment for the sample Number of samples to create for this sample type The name of a report Reports to be sent to the printer Reports to be saved as PDF files Reports to be exported in XML format The name of a report Reports to be sent to the printer Reports to be exported in XLS format The name of a report Reports to be sent to the printer Reports to be exported in XLS format List of all compounds for the method Identifies compounds to identify in the selected sample QuanLab Forms 3 1 User Guide 185 5 Using the Production Mode Working in Batch View Creating a Batch Using the Batch Wizard Using the Batch Wizard you can define a sequence composed of various sample types to be assembled into a batch of samples The batch wizard requires a batch template and a master method to compile a standardized sample batch Before you can create a batch with the Batch Wizard you must have a master method and a batch template See Creating a New Master Method on page 53 and Using a Batch Template on page 180 Use the following procedures in the Batch Wizard to create and submit a batch Selecting a Batch Template Specifying a Batch Submitting the Batch Optional Selecting Calibration Files and Compounds The Batch Wizard includes the following pages Batch Templa
28. 0 0 Range 10 000 to 2999 999 The energy used when ions collide with the collision gas Range 250 to 250 Optional Range 400 to 400 positive or negative Retention time The time after injection at which the compound elutes The total time that the compound is retained on the GC column RT and Window values are used to determine the start and stop time for the acquisition Range 0 00 to 999 00 Start time RT Window 2 Stop time RT Window 2 Start and stop range 0 00 to 999 00 Acquisition window RT and Window values are used to determine the start and stop time for the acquisition Range 0 00 to 499 50 Start time RT Window 2 Stop time RT Window 2 Start and stop range 0 00 to 999 00 Optional Range 0 00 to 200 00 QuanLab Forms 3 1 User Guide 83 4 Using the Method Development Mode Working with Master Methods Identification The Identification page lists the compounds that are targeted for analysis reporting and other compound specific values To filter the displayed compounds From the Show list box select the type of compounds you want to display in the compounds list See Juan compounds _ Quan compounds Man quan compounds Target compounds Internal Standards Surrogates Compound Type Description Quan compounds Displays only quan compounds such as target compounds internal standards and surrogates Non quan compounds Displays
29. 0 00 0 00 0 00 nitrobenzene d5 sur 0 000 0 00 0 00 0 00 Nitrobenzene 0 000 0 00 0 00 0 00 N Nitrosopiperidine 0 000 0 00 0 00 0 00 Isophorone 0 000 0 00 0 00 0 00 2 Nitrophenol CCC 0 000 0 00 0 00 0 00 2 4 Dimethylphenol 0 000 0 00 0 00 0 00 Bis 2 chloroethoxy methane 0 000 0 00 0 00 0 00 2 4 Dichlorophenol CCC 0 000 0 00 0 00 0 00 1 2 4 Trichlorobenzene 0 000 0 00 0 00 0 00 Naphthalene 0 000 0 00 0 00 0 00 p Chloroaniline 0 000 0 00 0 00 0 00 2 6 Dichlorophenol 0 000 0 00 0 00 0 00 Hexachloropropene APP9 0 000 0 00 0 00 0 00 Hexachlorobutadiene CCC 0 000 0 00 0 00 0 00 N Nitroso di N butylamine 0 000 0 00 0 00 0 00 4 Chloro 3 methylphenol CCC 0 000 0 00 0 00 0 00 Safrole APP9 0 000 0 00 0 00 0 00 2 Methylnaphthalene 0 000 0 00 0 00 0 00 Hexachlorocyclopentadiene SPCC 0 000 0 00 0 00 0 00 1 2 4 5 Tetrachlorobenzene 0 000 0 00 0 00 0 00 2 4 5 Trichlorophenol 0 000 0 00 0 00 0 00 2 4 6 Trichlorophenol CCC 0 000 0 00 0 00 0 00 2 fluorobiphenyl sur 0 000 0 00 0 00 0 00 Isosafrole APP9 0 000 0 00 0 00 0 00 2 Chloronaphthalene 0 000 0 00 0 00 0 00 2 Nitroaniline 0 000 0 00 0 00 0 00 1 4 Naphthoquinone APP9 0 000 0 00 0 00 0 00 Dimethyl phthalate 0 000 0 00 0 00 0 00 1 3 Dinitrobenzene app9 0 000 0 00 0 00 0 00 2 6 Dinitrotoluene 0 000 0 00 0 00 0 00 Thermo Scientific QuanLab Forms 3 1 User Guide 295 A Reports sample Standard Reports Method name Master method name Current calibration file Assay type Inj vol Instrument met
30. 0 25 0 25 Thermo Scientific QuanLab Forms 3 1 User Guide 291 A Reports sample Standard Reports Method Report Method name EC25B 8level 322010 a EPAMethod8270B 8level Page number Master method name EPAMethod8270B 8level Current calibration file EC25B 8level 322010 a calx Assay type Robustness lon range calc method Level 4 Inj vol 1 000 Instrument method TargetsSplit Tune Breakdown method DFTPPSplit QAQC Solvent Blank Compound Method Upper Limit 96 N Nitrosodimethylamine None Pyridine RCRA None 2 Picoline None N Nitrosomethylethylamine APP9 None Methyl methanesulfonate None 2 fluorophenol sur None N Nitrosodiethylamine APP9 None Ethyl methanesulfonate None phenol d5 sur None Phenol CCC None Aniline None Bis 2 chloroethyl ether None Pentachloroethane None 2 chlorophenol None 1 3 Dichlorobenzene None 1 4 DICHLOROBENZENE D4 IS None 1 4 Dichlorobenzene CCC None Benzyl_alcohol None 1 2 Dichlorobenzene None 2 methylphenol None Bis 2 chloroisopropyl ether None N Nitrosopyrrolidine APP9 None 3 Methylphenol amp 4 methylphenol None Acetophenone None N Nitroso di N propylamine SPCC None o toluidine APP9 None Hexachloroethane None nitrobenzene d5 sur None Nitrobenzene None N Nitrosopiperidine None Isophorone None 2 Nitrophenol CCC None 2 4 Dimethylphenol None Bis 2 chloroethoxy methane None 2 4 Dichlorophenol CCC None 1 2 4 Trichlorobenzene None NAPHTHALENE D8 IS None Naphthalene None p Chloroaniline
31. 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 Thermo Scientific Method name Master method name Current calibration file Assay type Inj vol Instrument method Tune Breakdown method Breakdown Groups Method Report EC25B 8level 322010 a EPAMethod8270B 8level EPAMethod8270B 8level EC25B 8level 322010 a calx Robustness lon range calc method Level 1 000 TargetsSplit DFTPPSplit GroupName Max 96 breakdown DDT Breakdown 20 00 Members 4 4 DDE 4 4 DDD p p DDTs Method Report Method name EC25B 8level 322010 a EPAMethod8270B 8level Master method name EPAMethod8270B 8level Current calibration file EC25B 8level 322010 a calx Assay type Robustness lon range calc method Level Inj vol 1 000 Instrument method TargetsSplit Tune Breakdown method DFTPPSplit QAQC Tune Tune compound DFTPP Tune method 8270D Use selected method only True Require background subtraction True Step off 20 Eval mass Base peak Low Op Low Limit 96 High Op High Limit 96 51 gt 10 00 lt 80 00 68 lt 2 00 70 lt 2 00 127 gt 10 00 lt 80 00 197 lt 2 00 198 True gt 50 00 lt 100 00 199 gt 5 00 lt 9 00 275 gt 10 00 lt 60 00 365 gt 1 00 441 gt 0 00 lt 24 00 442 True gt 50 00 lt 100 00 443 gt 15 00 lt 24 00 Thermo Scientific Page number Page number Relative To Base peak 69 69 Base peak 198 Base peak 198 Base pe
32. 000 20 000 2 4 Dichlorophenol CCC 20 00 0 000 20 000 1 2 4 Trichlorobenzene 20 00 0 000 20 000 Naphthalene 20 00 0 000 20 000 p Chloroaniline 20 00 0 000 20 000 2 6 Dichlorophenol 20 00 0 000 20 000 Hexachloropropene APP9 20 00 0 000 20 000 Hexachlorobutadiene CCC 20 00 0 000 20 000 N Nitroso di N butylamine 20 00 0 000 20 000 4 Chloro 3 methylphenol CCC 20 00 0 000 20 000 Safrole APP9 20 00 0 000 20 000 2 Methylnaphthalene 20 00 0 000 20 000 Hexachlorocyclopentadiene SPCC 20 00 0 050 20 000 1 2 4 5 Tetrachlorobenzene 20 00 0 000 20 000 2 4 5 Trichlorophenol 20 00 0 000 20 000 2 4 6 Trichlorophenol CCC 20 00 0 000 20 000 2 fluorobiphenyl sur 20 00 0 000 20 000 Isosafrole APP9 20 00 0 000 20 000 2 Chloronaphthalene 20 00 0 000 20 000 Thermo Scientific QuanLab Forms 3 1 User Guide 289 A Reports sample Standard Reports Method name Master method name Current calibration file Assay type Inj vol Instrument method Tune Breakdown method QAQC Blank Compound N Nitrosodimethylamine Pyridine_RCRA 2 Picoline N Nitrosomethylethylamine_APP9 Methyl_methanesulfonate 2 fluorophenol sur N Nitrosodiethylamine_APP9 Ethyl_methanesulfonate phenol d5 sur Phenol CCC Aniline Bis 2 chloroethyl ether Pentachloroethane 2 chlorophenol 1 3 Dichlorobenzene 1 4 Dichlorobenzene CCC Benzyl_alcohol 1 2 Dichlorobenzene 2 methylphenol Bis 2 chloroisopropyl ether N Nitrosopyrrolidine_APP9 3 Methylphenol amp 4 methylphenol
33. 1 User Guide 77 4 Using the Method Development Mode Working with Master Methods Table 14 General parameters Sheet 2 of 3 Parameter Injection volume Ion range calc method Instrument method Breakdown method Edit Update Qualitative peak processing template Background subtraction range option Number of scans to subtract Stepoff value Set chromatogram reference sample QuanLab Forms 3 1 User Guide Description The system use the injection volume in pL for sample injection Certain autosamplers such as the AI AS 3000 use the injection volume specified in the associated instrument method For those autosamplers the value entered in this field is ignored and the instrument uses a default method injection volume Other autosamplers such as the TriPlus use the QuanLab Forms application method injection volume for sample analysis and override the instrument method For a more detailed explanation refer to the documentation for the autosampler The QuanLab Forms application uses the selected ion range calc method to calculate the ion ratio range windows Manual default Average Level or Weighted average When you select Level an additional list box is displayed where you can choose a calibration level amount To define these calibration levels on the Compounds page see Editing the Compounds Page on page 80 Instrument method used for processing samples Breakdown method used for processing sa
34. 119 Solvent Blank page 128 Surrogate page 129 S N threshold 100 Sample comment 61 Sample Concentration 239 Sample file 257 Sample Units 239 Save changes 24 Select a custom template 60 Select a report 237 Select batch location 51 Select Compounds from CDS 68 Sensitivity Genesis 100 ICIS 104 sensitivity 147 Separate ion overlay display 139 Set Chromatogram Reference Sample 76 Set chromatogram reference sample 78 Set Reference sample 79 Shade row when sample is outside of evaluation criteria 139 Show chromatogram on Quantitation Report 139 Showing 237 Smoothing Genesis 100 ICIS 104 Specify default ion ratio ranges 147 Standard type 114 Starting vial number 188 Status 238 Stepoff value 78 Tailing factor Genesis 101 ICIS 105 Technology selection 40 Template Layout 188 Theo Conc Surrogate page 129 Theoretical amount 239 Total batch rows 188 Total response 238 Trace Detection 97 Tune file lifetime 140 ULOL Linearity limit 121 Units 114 Upper Limit 128 318 QuanLab Forms 3 1 User Guide Use alternate calibration report format 139 Use an existing raw data file 61 Use as RT Reference 85 Use autosampler 61 Use Method Forge 54 Use the default template 60 Use these libraries 147 User Security 40 Username 9 23 Valley rise 102 Valley S N 102 Vial position 61 View width Detection 96 Weighting Calibration 114 Method Template Editor 148 Window Acquisition List 83 Compound datastore 36 Detection 96 password admini
35. 200 QuanLab Forms 3 1 User Guide Thermo Scientific 5 Using the Production Mode Working in Data Review Use the Quan Mode and the associated Compounds pane to view quantitative information to complement the textual information for the selected sample See Quan Mode on page 207 Data Review lib Method lib cal test Instrument ThermoFisher Instrument E Status Flags Filename Sample type Q caad5 Cas ich calsidatnghl Q cada case lem feas org gt 3 ku Unknown Qual evel 4 50 ng ul di Compounds Vl 1 2 4 5 Tetrachlorobenzene Vll 1 2 4 Trichlorobenzene Vl 1 2 Dichlorobenzene l 8 1 3 Dichlorobenzene 4 Vll 1 4 Dichlorobenzene E Hexachlorobutadiene Hevachlarncuclanentadiene L Quan Peak 1 QED Spectra Confirming lons 1 3 Dichlorobenzene RT 4 38 RT 4 38 level4 RT 4 38 level4 Sample level Sample ID RT 4 38 RT 4 38 RT 4 38 AR 29239420 11 AR 18174603 22 AR 98953539 78 AH 21283268 25 AH 13295232 39 AH 649374430 N 25476 20 ns N 9316 95pges N 4633 Ins i RT min RT min RT min m z 146 00 mi 35 5 00 Apex RT 4 38 Apex RT 4 38 4 5 Use the Qual Mode and the associated Peaks pane to view qualitative information that complements the textual information for the selected Unknown Qual sample See Qual Mode on page 222 Method lib cal test Instrument ThermoFisher Instrument Stat
36. 298 ng uL 39 013595 374 4 0 RT min latio 1130 94 96 0 66 23 126 23 4 0 RT min 5690795 min 5 11 35 680 ng uL RT min Qual m z 42 00 05608 atio 29 97 e 0 00 50 04 2 chlorophenol Quanm z 128 00 5 6 RTimin 1152 18 96 3 0 00 96 52 40 96 5 4 RT min 2 fluorophenol sur N Nitrosodiethylamine APP9 416 425 4m 4 0 P RT min RTimin Qual m z 57 00 Area 10574506 uu Ratio 8581 97 96 Rang 0 00 56 51 y s 50 4 0 4 2 4 4 4 6 RT min I 5 1 5 2 5 3 RT min Qual m z 66 00 2806 atio 6071 42 Benzyl_alcohol Quan m z 108 00 3 1 4 DICHLOROBENZENE DA IS Quan m z 152 00 ss a o o 5 8 6 0 RTimin Rang 3 62 63 62 50 40 5 4 5 6 5 8 6 0 RTimin Flag legend LOD lt J lt LOQ I lon ratio failure C Carryover Linearity limit D Detection limit Q Quan limit POS Rpt limit b Blank s Solvent 276 QuanLab Forms 3 1 User Guide Thermo Scientific A Reports sample Standard Reports High Density Sample Report 2 Long High Density Sample Report 2 Long Lab name Thermo Fisher Laboratory Page 1 of 18 Instrument ThermoFisher Instrument Method March48270B 8level 342010 a EPAMethod8270B 8level User AMER jessie butler EPAMethod8270B 8level Batch March48270B 8level 342010 a Cali File EC25B 8level 322010 a March48270B 8level 342010 a calx File Date Comment Filename Sample Name Sample ID
37. 3 4 2010 12 33 49 PM Filename Sample Name Sample ID 596 diesel 342010 a004 im Relative Intensity Relative Intensity Relative Intensity e o Relative Intensity 416 425 43 261 271 285 291 2 4 2 6 2 8 3 0 3 8 4 0 4 2 4 4 3 8 4 0 4 2 4 0 4 2 4 4 4 6 RTimin RTimin RT min RT min Methyl methanesulfonate 2 fluorophenol sur N Nitrosodiethylamine APP9 Pyridine RCRA Quan m z 79 00 Quan m z 80 00 Quan m z 112 00 Quan m z 102 00 Total Area 291 Total Area 116346 Total Area 4466909 Total Area 123218 Peak Area 123218 Peak Area 4466909 RT 4 02min 4 02 Peak Area 116346 RT 4 04min 3 80 Peak Area 291 RT 2 61min 2 59 RT 4 31min 4 29 Amount 0 002 ng uL Amount 3 298 ng uL Amount 38 169 ng uL Amount 2 097 ng uL Relative Intensity Relative Intensity Relative Intensity Relative Intensity RTimin Phenol CCC Aniline Quan m z 93 00 Total Area 783 Peak Area 783 RT 5 15min 5 18 phenol d5 sur Quan m z 99 00 Total Area 5690795 Peak Area 5690795 RT 5 11min 5 11 Ethyl_methanesulfonate Quan m z 79 00 Total Area 566359 Peak Area 566359 RT 4 65min 4 63 Quan m z 94 00 Total Area 2187 Peak Area 2187 RT 5 12min 5 13 Amount 0 003 ng uL Amount 0 012 ng uL Amount 6 337 ng uL Amount 35 680 ng uL Relative Intensity Relative Intensity Relative Intensity Relative Intensity 1 4 DICHLOROBENZENE D4_ IS Benzyl_alc
38. 37 Project Administration Opens the Project Administration view where you can create and manage projects and subprojects See Project Administration on page 28 18 QuanLab Forms 3 1 User Guide Thermo Scientific Thermo Scientific 3 Using the Configuration Mode Table 4 Configuration navigation pane functions Sheet 2 of 2 Function Compound Datastore Application Configuration Description Opens the Compound Datastore view where you can manage the definition of compounds in the current datastore See Compound Datastore on page 30 This task pane is available only when you have selected Enable Compound Datastore on the General page of the Application Configuration view See Application Configuration on page 37 Opens the Application Configuration view where you can specify a compound datastore to use for the gas chromatography technology and specify defaults to use for laboratory name instrument name and mass precision See Application Configuration on page 37 QuanLab Forms 3 1 User Guide 19 3 Using the Configuration Mode User Administration User Administration In the User Administration view of the Configuration mode in the role of Manager or IT Administrator you can add remove or edit user accounts and permissions For detailed descriptions of each user role and the permissions and responsibilities for each role see User Roles on page 25 Follow these procedures To open the User
39. 5 59 146 00 None Benzyl_alcohol 5 74 108 00 None 1 2 Dichlorobenzene 5 79 146 00 None Bis 2 chloroisopropyl ether 5 75 45 00 None N Nitrosopyrrolidine APP9 6 21 100 00 None Acetophenone 6 03 105 00 None N Nitroso di N propylamine SPCC 6 20 6 45 70 00 197 92 None Hexachloroethane 6 13 117 00 None Nitrobenzene 6 20 77 00 None N Nitrosopiperidine 6 20 114 00 None Manually integrated JJ Thermo Scientific QuanLab Forms 3 1 User Guide 303 A Reports sample Standard Reports Surrogate Recovery Report Surrogate Recovery Report Lab name Thermo Fisher Laboratory Page 1 of 1 Instrument ThermoFisher Instrument Method March48270B 8level 342010 a EPAMethod8270B 8level User AMER jessie butler EPAMethod8270B 8level Batch March48270B 8level 342010 a Cali File EC25B 8level 322010 a March48270B 8level 342010 a calx Sample ID Filename Sample Name File Date 596 diesel 342010 a004 3 4 2010 12 33 49 PM Compound Conc added Conc recovered Recovered Limits phenol d5 sur 40 000 35 680 89 20 70 00 130 00 nitrobenzene d5 sur 40 000 46 438 116 10 70 00 130 00 2 4 6 tribromophenol sur 40 000 34 645 86 61 70 00 130 00 p terphenyl d14 sur 40 000 35 980 89 95 70 00 130 00 304 QuanLab Forms 3 1 User Guide Thermo Scientific UR Using Copy Down and Fill Down This appendix describes the Copy Down and Fill Down commands that you can use to make entering column values easier You can use the Fill Down command for the Sample Name S
40. 5 98 1 4 Dichlorobenzene CCC 1 496 1 434 1 613 1 409 1 419 1 737 1 821 A 1 584 10 52 Benzyl_alcohol 0 927 1 000 1 188 1 228 1 131 1 235 1 330 A 1 166 11 96 1 2 Dichlorobenzene 1 570 1 502 1 396 1 476 1 425 1 531 1 626 A 1 531 7 03 2 methylphenol 1 011 1 168 1 148 1 184 1 116 1 234 1 416 A 1 208 11 19 Bis 2 chloroisopropyl ether 3 577 3 430 3 638 3 485 3 072 3 150 3 382 A 3 372 5 98 N Nitrosopyrrolidine APP9 0 754 0 797 0 857 0 890 0 765 0 873 0 926 A 0 853 8 79 3 Methylphenol amp 4 methylphenol 0 388 0 798 1 630 4 464 6 494 9 844 14 041 L Acetophenone 0 563 0 550 0 561 0 583 0 576 0 564 0 617 A 0 579 4 44 N Nitroso di N propylamine SPCC 0 646 0 629 0 675 0 631 0 594 0 588 0 668 A 0 636 5 00 o toluidine APP9 0 683 0 584 0 738 0 744 0 728 0 721 0 748 A 0 716 8 40 Hexachloroethane 0 658 0 604 0 627 0 584 0 602 0 654 0 693 A 0 635 5 79 nitrobenzene d5 sur 0 330 0 317 0 350 0 336 0 350 0 343 0 347 A 0 341 3 87 Nitrobenzene 0 240 0 226 0 251 0 255 0 257 0 252 0 275 A 0 254 6 65 N Nitrosopiperidine 0 210 0 214 0 218 0 238 0 220 0 233 0 268 A 0 234 10 17 Isophorone 0 623 0 657 0 672 0 712 0 704 0 713 0 795 A 0 708 8 38 2 Nitrophenol CCC 0 016 0 030 0 079 0 229 0 381 0 588 0 940 L 2 4 Dimethylphenol 0 420 0 437 0 447 0 499 0 484 0 478 0 570 A 0 482 10 13 Bis 2 chloroethoxy methane 0 446 0 435 0 503 0 517 0 518 0 453 0 575 A 0 498 9 86 2 4 Dichlorophenol CCC 0 249 0 235 0 275 0 310 0 325 0 320 0 384 A 0 306 16 61 1 2 4 Trichlorobenzene 0 337 0 312 0 348 0 3
41. A Average RF L Linear Q Quadratic l Internal standard Note Amounts displayed for internal standards represent the ISTD Response Calibration flags D RSD F Response factor R RX2 A Amount X Excluded X ISNF Excluded because ISTD wasn t found Manually integrated Thermo Scientific QuanLab Forms 3 1 User Guide 261 Chromatogram Report Chromatogram Report Lab name Thermo Fisher Laboratory Instrument ThermoFisher Instrument Method User AMER jessie butler Batch March48270B_8level_342010_a Cali File Sample ID 5 diesel Filename Sample Name 342010_a004 A Reports sample Standard Reports Page 1 of 1 March48270B 8level 342010 a EPAMethod8270B 8level EPAMethod8270B 8level EC25B 8level 322010 a March48270B 8level 342010 a calx File Date Comment 3 4 2010 12 33 49 PM Relative Intensity 2 LAM n um an a 1 5 1 jg 320 5 Thermo Scientific 44 1 35 5 04 5 00 aal aua th id Baal 538 0 33 3 56 0 99 704 HS 1050 5 27 al 875 T 13 33 1241 509 BT 1281 RTimin 1558 1487 p aT 1652 1707 151 1809 1572 T3206 ZT 2082 14 1 16 17 18 18 20 21 22 QuanLab Forms 3 1 User Guide 263 junoujy V peuenbg y Y 10326 esuodsey 4 qsw a sPey uoneuqiieo 3n 6u L9L vOc cS8 0 6LLEVLOL 000 0r 3n Bu 819 191 S 8 0 996L0 0L 000 0t 3n Bu 268 6Ll zego Z8EVE6OL 000 0r 3n Bu 24 08 cv9 0 V6ZEOOLL 000 0r n 6u 00
42. A user defined comment for the sample Adds a single empty row to the sample grid Inserts a single empty row to the sample grid above the selected row Copies the currently selected row and inserts a copy above the row Creates a copy of the selected sample and appends INJ001 to the file name Additional re injections of the same sample are numbered INJ002 INJ003 and so forth Removes selected samples from the sample grid Opens the Sample Import Tool Follow the instructions To import samples into the list on page 167 Submits all selected samples to be acquired or processed Submits all samples in the batch to be acquired or processed Opens a dialog box where you can select a raw data file to use for the selected sample row You can also browse in multiple raw data files to create multiple samples QuanLab Forms 3 1 User Guide 175 5 Using the Production Mode Working in Batch View Submitting a Batch In Batch view you can submit an entire batch or only selected samples in the batch When you submit a batch you can choose to acquire process or create reports for the submitted samples To submit all samples in the batch 1 Do one of the following Right click and choose Submit Batch from the shortcut menu _Or Click the Submit Batch icon EB 2 From the Submit Options dialog box select if you want to process data and create reports in addition to acquiring the samples You can choose to proce
43. Acetophenone N Nitroso di N propylamine SPCC o toluidine APP9 Hexachloroethane nitrobenzene d5 sur Nitrobenzene N Nitrosopiperidine Isophorone 2 Nitrophenol CCC 2 4 Dimethylphenol Bis 2 chloroethoxy methane 2 4 Dichlorophenol CCC 1 2 4 Trichlorobenzene Naphthalene p Chloroaniline 2 6 Dichlorophenol Hexachloropropene_APP9 Hexachlorobutadiene CCC N Nitroso di N butylamine 4 Chloro 3 methylphenol CCC Safrole_APP9 2 Methylnaphthalene Hexachlorocyclopentadiene SPCC 1 2 4 5 Tetrachlorobenzene 2 4 5 Trichlorophenol 2 4 6 Trichlorophenol CCC 2 fluorobiphenyl sur Isosafrole APP9 2 Chloronaphthalene 2 Nitroaniline 1 4 Naphthoquinone APP9 Dimethyl phthalate 1 3 Dinitrobenzene app9 EC25B 8level 322010 a EPAMethod8270B 8level EPAMethod8270B 8level EC25B 8level 322010 a calx Robustness lon range calc method 1 000 TargetsSplit DFTPPSplit Criterion Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Conce
44. Cal Std QC Std Breakdown Solvent Blank Unknown Unknown Qual Thermo Scientific Definition Contains no target compounds but might contain an ISTD when you use the internal standard quantitative analysis technique By analyzing a blank sample you can confirm that there are no residual compounds in the solvent system that can cause erroneous results Calibration standard Contains known amounts of all target compounds The purpose of a calibration standard is to measure the response of the instrument to the target compounds so that the processing software can generate a calibration curve for each compound Quality check standard Contains a known amount of one or more specific target compounds The QuanLab Forms application places check standard samples in the sequence so that it can test quantitative analysis results for quality assurance purposes After the application analyzes the check standard sample it compares the measured quantity with the expected value and an acceptability range The quantitative analysis of a check standard sample is classified as passed if the difference between the observed and expected quantities is within the user defined tolerance A check standard sample is classified as failed if the difference between the observed and expected quantities is outside the user defined tolerance Checks the degradation of compounds Contains only solvent Used for quantitative analysis of samples Used for q
45. Calibration Curve The Calibration curve page displays a graphical view of the calibration curve for the selected compound and key statistical values for evaluating the quality of the calibration Fropazine D 14 Average Area 1025895 RSD 94 07 To manually exclude a calibration point From the Samples list select the Excluded check box for the sample Tozoom in on an area 1 In the Calibration curve plot drag the cursor to delineate a rectangle around an area The delineated area expands to fill the view 2 To restore the method default view right click the calibration curve plot and choose Reset Scaling from the shortcut menu Changes to the calibration settings are immediately applied to the entire results set but they are saved only when you save the batch Table 51 Calibration Curve shortcut menu Sheet 1 of 2 Command Description Standard type Sets the standard type to External or Internal Calibration curve type Sets the calibration curve type to Linear Quadratic or Average RE Linear Allows all settings with this exception When Origin is set to Include all Weighting values are grayed out and Weighting is set to Equal Quadratic Allows all settings with this exception When Origin is set to Include all Weighting values are grayed out and Weighting is set to Equal Average RF Allows no Weighting or Origin selections All Weighting and Origin values are grayed out Weighting is set to Equal
46. Forms 3 1 User Guide Description Area of the method integrated peak Apex retention time for the manually integrated peak Height of the manually integrated peak Area of the manually integrated peak Average of the internal standard s response as found in the calibration file Minimum response time as specified on the ISTD page in Method Development mode See IS TD on page 126 Maximum response time as specified on the ISTD page in Method Development mode See ISTD on page 126 Area found in the sample Average retention time as found in the calibration file Minimum retention time as specified on the ISTD page in Method Development mode See ISTD on page 126 Maximum retention time as specified on the ISTD page in Method Development mode See ISTD on page 126 Retention time found in the sample Displays a graphical view of the calibration curve for the selected compound and key statistical values for evaluating the quality of the calibration Displays a comparison of the spectra found in the data and the method reference Displays a graphical view of all qualifying confirming ions for the selected sample and compound and displays calculated ion ratios and ion ratio acceptance windows Thermo Scientific 5 Using the Production Mode Working in Report View Active View Report Contents Fach standard report that uses the Active View displays values that are common to all reports Common Act
47. Lists the available compound types to display in Active View Quan Non quan Target Internal Standards or Surrogates Thermo Scientific QuanLab Forms 3 1 User Guide 237 5 Using the Production Mode Working in Report View Table 58 Active View parameters Sheet 2 of 4 Parameter Column headings Status Description The status of the reported compound A yellow warning flag indicates one of the following conditions The compound was manually integrated Any of the confirming peaks was manually integrated The compound has quan flags A red warning flag indicates that the QAQC checks failed A green flag indicates that none of these conditions exist When the compound is an internal standard warning flags are displayed only on the internal standard report The Status column is blank for Manual Integration reports Compound Name Compound Type Alphanumeric name assigned to the compound Target Compound Internal Standard or Surrogate Indicates that the QAQC check for the sample failed QAQC Flags The QAQC column is not used for Manual Integration reports Quan Flags Quantification flags include imit of Detection LOD Limit of Quantitation LOQ Limit of Reporting LOR Values between the limit of detection and the limit of quantitation known as the J flag Upper Limit of Linearity ULOL Quan flags do not apply to the following sample types QC Std Matrix Blan
48. None 2 6 Dichlorophenol None Hexachloropropene APP9 None Hexachlorobutadiene CCC None N Nitroso di N butylamine None 4 Chloro 3 methylphenol CCC None Safrole APP9 None 2 Methylnaphthalene None Hexachlorocyclopentadiene SPCC None 1 2 4 5 Tetrachlorobenzene None 2 4 5 Trichlorophenol None 2 4 6 Trichlorophenol CCC None 2 fluorobiphenyl sur None Isosafrole APP9 None 2 Chloronaphthalene None 2 Nitroaniline None 1 4 Naphthoquinone APP9 None QuanLab Forms 3 1 User Guide Page 22 of 36 Thermo Scientific Method name Master method name Current calibration file Assay type Inj vol Instrument method Tune Breakdown method QAQC Surrogates Compound phenol d5 sur nitrobenzene d5 sur 2 4 6 tribromophenol sur p terphenyl d14 sur Thermo Scientific EC25B 8level 322010 a EPAMethod8270B 8level EPAMethod8270B 8level EC25B 8level 322010 a calx Robustness lon range calc method 1 000 TargetsSplit DFTPPSplit Level Theo Conc 40 000 40 000 40 000 40 000 Page number Min Recovery 96 70 00 70 00 70 00 70 00 QuanLab Forms 3 1 User Guide A Reports sample Standard Reports Page 25 of 36 Max Recovery 96 130 00 130 00 130 00 130 00 293 A Reports sample Standard Reports Method name Master method name Current calibration file Assay type Inj vol Instrument method Tune Breakdown method QAQC Matrix Spike Compound N Nitrosodimethylamine Pyridine_RCRA 2 P
49. P L vs callbursdata sL abForms Raw Files slevel raw Update target ion ratio values Mo L ve Automatically set reference spectrum Mo ve Click the browse button and locate a raw data file to associate with the method To update the target ion ratio values when you associate this raw data file click Yes To set a reference spectrum do one of the following Click Yes Or e Click Yes with Background Subtraction This feature is available only when you have set background subtraction values on the General page of the Master Method View See Editing the General Page on page 72 Click OK All compounds found in the raw data file are added to your method The QuanLab Forms application displays the General page of the Master Method View From the Instrument Method list on the General page select an instrument method From the Breakdown method list select a breakdown method if different from your instrument method To save the new method choose File Save from the main menu If the compounds in the associated raw data file are not found in the Compound Datastore the QuanLab Forms application will not let you save the method Follow the instructions To add compounds to the method on page 67 For a detailed description of how to modify a master method see Editing a Master Method on page 70 66 QuanLab Forms 3 1 User Guide Thermo Scientific 4 Using the Method De
50. Pane Qual Peak Pane Ranking Pane QuanLab Forms 3 1 User Guide Chromatogram Navigation Pane Spectra Pane reference and selected Thermo Scientific 5 Using the Production Mode Working in Data Review Peaks Pane The Peaks pane works with the Samples list to display graphical values for a unique sample and peak combination To display peaks for a specific compound 1 From the Samples list select a sample Note When you choose a calibration sample the QuanLab Forms application returns you to Quan Mode The Peaks pane is not displayed in Quan Mode The Peaks pane lists the retention time for peaks identified in the selected sample the values for the best match methods for each peak and the compound match The number of peaks that are listed is specified in the method You can change the number of identified peaks in the Method Template Editor See Identify the peaks on page 147 2 From the Peaks pane select a peak in the sample Peak AT min Sl RSI MP entry eu wr fa fota o ae k 5 p0 93 B Ar En en En h bee The QuanLab Forms application displays the selected peak in the Qual Peak pane RT 3 00 hiec 165586431 45 MH 1534222753 r78 SH IHF Relative Intensity 6 00 RT min The QuanLab Forms application displays the spectra data for the peak and the reference spectra for the identified library compound in the Spectra pane Thermo Scientific QuanLab Forms 3 1 U
51. RT 0 87 APN_001 RT 0 87 APN_001 AR 1053 28 AH 396 35 SN 17 14am 100 100 g 90 a0 go 70 70 2 60 2 60 AR 118 65 c 7 AH 107 94 E F SH 17 Deine 40 40 30 30 20 20 10 10 0 0 1 2 0 6 0 8 1 0 1 2 RT min RT min m z 151 01 M m z 70 15 164 862 247 29 151 01 132 07 195 23 2 99 42 39 0 15 132 07 22 23 Apex AT 0 87 Apex HT 0 87 A red border indicates that an ion ratio is outside of its window RT 0 54 APN_001 RT 0 73 APN 001 h amp c 540 76 MH 354 38 100 58 15 Zen 100 e Lr Ar 197 09 AH 163 15 em Lr Relative Intensity m te e e Relative Intensity B c Eu m 20 20 P m m 0 6 j RTimin RT min m z 151 01 185 07 226 072 151 01 132 07 104 81 Apex HT 0 54 m Apex HT 0 73 hs Follow these procedures To manually add a peak To remove a manually created peak To zoom in on a peak To change the displayed information for detected peaks To display the peak information window 218 QuanLab Forms 3 1 User Guide Thermo Scientific Thermo Scientific S 5 Using the Production Mode Working in Data Review To manually add a peak 1 Right click the chromatogram plot and select Add Peak from the shortcut menu S If a peak is already detected the Add Peak command is not enabled Click to indicate the left and right base points for the peak The QuanLab Forms application places the peak delim
52. Report 1 Long High Density Sample Repot 1Long O High Density Sample Report 2 High Density Sample Fiepot2 O High Density Sample Report 2 Long HighDenstpSampleRepot2Long O D D D D D D D D D D m un m T High Density Sample Report 3 High Density Sample Report 3 Long Internal Standard Report lan Ratio Failure Report Manual Integration Report QC Standard Report Qualitative Peak Report Qualitative Summary Report Quantitation Report Quantitation Report 2 Solvent Blank Report Surrogate Recovery Report Table 36 Standard Reports parameters Sheet 1 of 2 Parameter Description Example Displays a sample of the report type Report Name The name of a report Report Title The user defined title to be used on a report Print Reports to be sent to the printer 134 QuanLab Forms 3 1 User Guide Thermo Scientific Thermo Scientific 4 Using the Method Development Mode Working with Master Methods Table 36 Standard Reports parameters Sheet 2 of 2 Parameter Description Create PDF Reports to be saved as PDF files Create XML Reports to be exported in XML format Figure 34 Custom Reports page A tCalibrationR eport BatchRHeporl BlankHeport CalibrationD ensityR eport Calibration epart Check S tandardA eport Compound alibrationA eport ContirmationA eport Confirmation eport D CCRepaort HighDensity S ampleFiepart Long HighDensityS ampleFiepartz Long Hight ensityS a
53. Response Maximum Response Sample Response Std RT Min RT Max RT Sample RT QuanLab Forms 3 1 User Guide Description Average of the internal standard s response as found in the calibration file Minimum response time as specified on the ISTD page in Method Development mode See ISTD on page 126 Maximum response time as specified on the ISTD page in Method Development mode See ISTD on page 126 Area found in the sample Average retention time as found in the calibration file Minimum retention time as specified on the ISTD page in Method Development mode See ISTD on page 126 Maximum retention time as specified on the ISTD page in Method Development mode See ISTD on page 126 Retention time found in the sample Thermo Scientific Thermo Scientific 5 Using the Production Mode Working in Report View Table 66 lon Ratio Failure Report Active View values Column Quan Ion Qual Ion Quan Ion Response Qual Ion Response Ratio Range Description The ion for quan peak The ion for the confirming peak Response of the quan ion Response of the qual ion The ratio of the confirming ion response to the quan ion response The acceptable range Table 67 Manual Integration Report Active View values Column m z Method RT Method Peak Height Method Peak Area Manual RT Manual Peak Height Manual Peak Area Description Mass to charge ratio for the quan peak
54. Scientific 4 Using the Method Development Mode Working with Master Methods Table 20 Detect parameters for Standard Genesis Sheet 2 of 3 Parameter Description Peak height 96 A signal must be above the baseline percentage of the total peak height 10096 before integration is turned on or off This text box is active only when the Constrain Peak Width check box is selected Range 0 0 to 100 096 Tailing factor A factor that controls how the QuanLab Forms application integrates the tail of a peak This factor is the maximum ratio of the trailing edge to the leading side of a constrained peak This text box is active only when the Constrain the Peak Width check box is selected Range 0 5 through 9 0 Min peak height S N For the valley detection approximation method to use the Nearest RT Peak Identification criteria this peak signal to noise value must be equaled or exceeded For component identification purposes the QuanLab Forms application ignores all chromatogram peaks that have signal to noise values that are less than the S N Threshold value Range 0 0 all peaks through 999 0 Peak S N cutoff The peak edge is set to values below this signal to noise ratio This test assumes it has found an edge of a peak when the baseline adjusted height of the edge is less than the ratio of the baseline adjusted apex height and the peak S N cutoff ratio When the S N at the apex is 500 and the peak S N cutoff value is 200
55. Selecting Compounds from the Compound Datastore You can select compounds from the compound datastore to create a new master method To select compounds from the datastore 1 From the Method View task pane click Create Method Method View L Create method BE Open method amp Export SRM data Recent Files The Create Master Method dialog box opens Create Master Method Method Forge Use Method Forge Performs peak detection against a raw data file i Performs library lookup if requested Import Xcalibur Processing Method Import Xcalibur Processing Method Imports a previously created processing method finding configured compounds and reference spectra Associate Haw Data File Creates a blank master method and associates a Associate a raw data file raw data file allowing manual peak selection Select Compounds from a compound datastore Creates a blank master method and displays the configured compound datastore allowing compound selection oe Select compounds from CDS 2 Select Select Compounds from CDS The Select Compounds to Add dialog box opens listing all the compounds defined in the compound datastore specified for the gas chromatography technology 68 QuanLab Forms 3 1 User Guide Thermo Scientific 4 Using the Method Development Mode Working with Master Methods Select compounds to add Cancel 3 Select the check box for each compound you want to add to the method an
56. There are several ways to contact Thermo Fisher Scientific for the information you need To contact Technical Support Phone Fax E mail 800 532 4752 561 688 8736 us techsupport analyze thermofisher com Knowledge base www thermokb com Find software updates and utilities to download at mssupport thermo com To contact Customer Service for ordering information Phone Fax E mail Web site 800 532 4752 561 688 8731 us customer support analyze thermofisher com www thermo com ms QuanLab Forms 3 1 User Guide vil Preface To copy manuals from the Internet Go to mssupport thermo com and click Customer Manuals in the left margin of the window To suggest changes to documentation or to Help Fill out a reader survey online at http www surveymonkey com s aspx sm R7gKOvhLXn3NTkpK2BefHQ 3d 3d e Send an e mail message to the Technical Publications Editor at techpubs lcms thermofisher com Vill QuanLab Forms 3 1 User Guide Thermo Scientific MEN E Introduction This chapter describes the general features of QuanLab Forms 3 1 quantitative software Contents About the QuanLab Forms Application e QuanLab Forms Feature Summary Reporting Features About the QuanLab Forms Application The QuanLab Forms application is next in the series of Thermo Scientific GC MS analytical software The application focuses on food safety and general analytical markets creating the workflows that laborator
57. Type a value for the Test The Test is the acceptable difference as a percentage between the known amount and the calculated measured amount of each QC level Thermo Scientific QuanLab Forms 3 1 User Guide 117 4 Using the Method Development Mode Working with Master Methods 4 Continue adding QC levels and values for percentage test When you finish adding QC levels you can specify the concentrations for each level for each compound 5 To enter the concentration values to the table do the following a Select the first QC level cable cell b Click the cell again to make it editable c Typea concentration value 6 Repeat Step 5 for all ed levels associated with the first compound Acquisition List Identification Detect Calibration Calibration levels QC levels alinae HC QC2 Ble Be 7 bz 1 Maethuldadeculamine 7 To specify the same concentration values for all compounds select the value you want to copy right click and choose Copy Down from the shortcut menu Acquisition List Identification Detection Calibration Calibration levels QC levels Seu HET Hr OCS 2 752 1Metyldodoodenine 10 000 15 000 25 000 3 415 53 5 53 Allidachlor 10 000 15 000 25 000 4 373535 Acephate 10 000 15 000 25 000 118 QuanLab Forms 3 1 User Guide Thermo Scientific General 4 Using the Method Development Mode Working with Master Methods Figure 23 OC Levels page
58. Unknown Samples 4 20 0 i ra c ce Hesp ratio Height Area are dino Calc Amt Theo Amt Integration made Mewa aaan a as waf 432 Qn eem Mad mamma am al NA 238 060 En Mes mem 3 5 al waj oma nam Wes SERIE am al Na 347 060 ens Cells in the Samples list that should not have a value such as theoretical concentration for an Unknown sample are shaded and empty Cells that should have a value but none exists report N A not available Results for compounds that are not detected display N F not found Table 49 Samples List parameters Sheet 1 of 3 Parameter Description Status Orange for samples that are currently acquiring Blue for samples that have not been acquired Yellow for samples that have been acquired and not processed Green for samples that have been acquired and processed Flags Displayed only when a compound within the sample has an error Sample flags are always red Filename Name of the raw data file that contains the sample data Sample type Defines how the QuanLab Forms application processes the sample data Each sample is classified as one of the following sample types Breakdown Cal Std Matrix Blank QC Std Solvent Blank Unknown Unknown Qual 204 QuanLab Forms 3 1 User Guide Thermo Scientific Thermo Scientific Parameter Sample level Sample ID Sample name Comment Vial Position Injection volume Integration mode Height Area
59. Using the Configuration Mode Project Administration To create projects or subprojects 1 Select the top level project You can select the main Projects folder and create a new project under it or you can select one of your existing projects and create a subproject under it When you select a project folder the application enables the plus sign icon indicating that you can create a folder within the selected folder ag Project ag Project ag Projects Cllick the plus sign The QuanLab Forms application creates a new unnamed project folder under the selected project While the new project is still highlighted type a new name Project names can contain spaces and special characters except for the following special J P P P 8 characters V lt gt Note After you add a subproject to a project you cannot rename the project To save the new name press ENTER or click anywhere in the view To delete projects or subprojects Select the project or subproject you want to delete You can delete any project that contains no subprojects You can delete any subproject that contains no batches When the selected project or subproject is available for deletion the application enables the minus sign icon f N El Projects Jr HM Project a Project2 EH Project Lal Project y Subproechh Click the minus sign or right click and choose Remove Project or Remove Subproject
60. Using the Production Mode Working in Report View Table 72 Sample Report and Sample Report Long Active View values Column Description RT Retention time for the peak The time after injection at which the compound elutes The total time that the compound is retained on the GC column Ion Mass The mass range for the ion Response The total response time the sum of all quan peak response times for the compound Calibration Amount Target Range Ratio The ratio of the confirming ion response to the quan ion response Table 73 Solvent Blank Report Active View values Column Description RT Retention time for the quan peak The time after injection at which the compound elutes The total time that the compound is retained on the GC column Qlon Mass range for the quan peak Response Sum of all Quan Peak Response values for the compound Method Method of evaluation defined in the method Upper Limit Defined in the method Thermo Scientific QuanLab Forms 3 1 User Guide 247 5 Using the Production Mode Working in the Local Method View Working in the Local Method View 248 A local method is a copy of a master method associated with a batch From the Local Method View you can edit a local method or create a method template Follow these procedures To open the Local Method View To create a method template 4 To open the Local Method View 1 Click Production from the dashboard or the navigation pane T
61. a 3 ion experiment with one quan mass and two confirming ions Enables the ion ratio range features Ion coelution specifies the maximum difference in retention time between a confirming ion peak and the quantification ion peak Window type specifies an Absolute or Relative calculation approach for determining the acceptable ion ratio range Window specifies the acceptable ion ratio range Includes the peak spectrum in the processing method Use this setting to perform a spectra comparison in Production Specifies an internal or external calibration method Specifies a linear quadratic or average RF curve type QuanLab Forms 3 1 User Guide 147 4 Using the Method Development Mode Working with Master Methods Table 39 Method Template Editor parameters Sheet 2 of 3 Parameter Description Origin Specifies that the origin is ignored forced or included in the generated calibration curve Ignore Specifies that the origin is not included as a valid point in the calibration curve when the curve is generated When you select Ignore the calibration curve might or might not pass through the origin Force Specifies that the calibration curve passes through the origin of the data point plot when the calibration curve is generated Include Specifies that the origin is included as a single data point in the calculation of the calibration curve When you select Include the calibration curve might or might not pass th
62. active only when you are using Linear or Quadratic curve types Weighting Specifies the weighting as Equal 1 X 1 X 2 1 Y or 1 Y 2 Units The units to be displayed with the calculated values ISTD The internal standard IST D for a target compound or surrogate if the standard type is set to Internal If you set the standard type to External this field is inactive Amount The amount of the internal standard for ISTD compounds 114 QuanLab Forms 3 1 User Guide Thermo Scientific 4 Using the Method Development Mode Working with Master Methods Calibration Levels On the Calibration levels page for a master method you can define the standards for calibration You can edit calibration levels and concentrations for master methods only The contents of this page are read only when you are editing a local method To specify calibration levels and concentrations 1 Select the compound whose calibration levels and concentrations you want to define Compound 6 00 Acetamiprid 2 1 Methyldodecylamine 2 In the Manage Calibration Levels area type a value for the first calibration level The QuanLab Forms application adds a new empty calibration level row beneath the edited row 3 Continue adding calibration levels Manage Calibration levels When you finish adding calibration levels you can specify the concentrations for each level for each compound 4 To enter the
63. and Origin is set to Ignore 216 QuanLab Forms 3 1 User Guide Thermo Scientific Thermo Scientific 5 Using the Production Mode Working in Data Review Table 51 Calibration Curve shortcut menu Sheet 2 of 2 Command Description Response via Sets the response via to Area or Height Weighting Sets the weighting to equal 1 X 1 X 2 1 Y or 1 Y 2 Origin Sets the origin to Ignore Force or Include Units Sets the units Done with settings Closes the shortcut menu Reset scaling Resets the original scale in the calibration curve pane Spectra The Spectra page displays a comparison of the spectra found in the data and the method reference 133 04 100 184 186 188 180 192 m z To zoom in on an area 1 Drag the cursor to delineate a rectangle around an area The delineated area expands to fill the view 2 To restore the method default view right click the spectra plot and choose Reset Scaling from the shortcut menu QuanLab Forms 3 1 User Guide 217 5 Using the Production Mode Working in Data Review Confirming lons The Confirming Ions page displays a graphical view of all qualifying confirming ions for the selected sample and compound and displays calculated ion ratios and ion ratio acceptance windows A red border indicates that an ion ratio is outside of its window Depending on the method option settings another ion view is available on the Ion Overlay page See lon Overlay on page 221
64. any amount of text or any data whose structure can be represented as a tree The only indispensable syntactical requirement is that the document has exactly one root element also called the document element This means that the text must be enclosed between a root start tag and a corresponding end tag Instrument method meth A proprietary file format for the Xcalibur software suite that contains specific instructions that let connected scientific instruments perform data acquisition Processing method pmd A proprietary file format for the Xcalibur software suite with specific instructions about how to process data that was acquired through the instruments attached to the system Raw data raw A file type used for acquired samples on the system QuanLab Forms Directory Structure The QuanLab Forms application creates folders for projects subprojects batches and templates in the Thermo QuanLab Forms directory Within each batch folder the application creates folders for data methods and reports IMPORTANT You cannot rename or move the folders created by the QuanLab Forms application QuanLab Forms 3 1 User Guide Thermo Scientific 1 Introduction QuanLab Forms Feature Summary QuanLab Forms Feature Summary Thermo Scientific The QuanLab Forms system provides a workflow oriented approach to high throughput quantitation The system uses a batch centric approach and tools to automate and speed up the proce
65. c Right dick the New Folder filename and choose Rename from the shortcut menu d Type the name for the folder e Click OK The QuanLab Forms application creates all development batch files in the specified folder To add samples to the development batch Do one of the following Right click and choose Add Sample from the shortcut menu _Or_ Use the spin box to select the number of rows and click the Add Sample icon to add multiple sample rows New empty samples appear at the end of the sample list 156 QuanLab Forms 3 1 User Guide Thermo Scientific 4 Using the Method Development Mode Working with Development Batches To insert samples into the development batch 1 Select the sample above which you want to insert empty samples 2 Do one of the following Right click and choose Insert Sample from the shortcut menu _Or Use the spin box to select the number of rows and click the Insert Sample icon to insert multiple sample rows The QuanLab Forms application inserts new empty samples above the selected sample Note You cannot insert samples into an empty batch You must have at least one sample to select before you can use this icon To copy a sample 1 Select the sample you want to copy 2 Right click and choose Insert Copy Sample from the shortcut menu The QuanLab Forms application adds a copy of the sample above the selected sample Figure 37 Completed Development Batch F
66. defined in the master method If there is nothing to select in the Sample Level list do the following a Return to the Method Development mode b Open the method c Click the Compounds tab d Click the Calibration Levels tab e Add the levels f Save the method g Return to the Production mode and begin this batch again You must close your original batch without saving and start a new batch For detailed instructions see Chapter 4 Using the Method Development Mode 3 Optional Type a sample ID sample name or comment To add multiple samples of the same type In the Repeat Sample Count column type the number of samples you want to create for this sample type When you use this template to create a batch the batch will contain this number of individual samples of the specified type 182 QuanLab Forms 3 1 User Guide Thermo Scientific 5 Using the Production Mode Working in Batch View To specify report options 1 To specify the type of report output to create for each report type select the check box in the appropriate column 2 To duplicate the output type for all reports click the cell to select it then right click and choose Copy Down from the shortcut menu Print Create POF Create XML It D Copy down n B m All check boxes in the column below the selected cell duplicate the selected or cleared state of the selected cell By default all report output types are clea
67. detailed instructions about using the Copy Down command see Appendix B Using Copy Down and Fill Down Display retention time Displays or hides the RT column in the compound list column Delete compound from Removes the selected compound from the current master method method Thermo Scientific QuanLab Forms 3 1 User Guide 123 4 Using the Method Development Mode Working with Master Methods Breakdown Use the Breakdown page to view and edit values used for the evaluation of breakdown and degradation reporting The QuanLab Forms application makes the evaluation by calculating the ratio of breakdown compounds to the native compounds To display the list of compounds in a group Click anywhere in the group row To select a group for breakdown calculation Select the Active check box in the group row You can select any group in the method for breakdown calculation but the QuanLab Forms application calculates and reports only those that contain breakdown and native compounds Figure 27 Breakdown page General 7 Compounds LIE Groups Reports JE Limits Calibration C Check Breakdown pm Groups Active Mas breakdown MEI RT E ARE Compounds for group Luan group Acetamiprid 1 Methyldadecvulamine Al lidachlar Table 30 Breakdown parameters Parameter Description Groups Lists all groups created on the Groups page See Editing the Groups Page on page 130 Active Specifies which group
68. development batch so you can begin a new sample list Opens the Qual Browser where you can monitor the acquisition of your samples QuanLab Forms 3 1 User Guide 51 4 Using the Method Development Mode Working with Master Methods Working with Master Methods The QuanLab Forms application uses a master method to specify the nature and types of acquisition processing and reporting that occur with a batch of samples When you are testing for compounds in an assay you can create a method designed specifically for that type of application When you create a master method the QuanLab Forms application uses the method to determine how the software works with a set of samples to provide a set of meaningful results The application uses an instrument method to define how raw data is acquired The rest of the master method defines how the raw data is processed how the flags information evaluates the results and how the reporting functionality defines the way your data and results are output into reports The QuanLab Forms application applies your master method to a batch which is a list of one or more samples to be processed and reported Together the master method and batch provide a workflow oriented approach to the processing of data and the reporting of information for small and large sets of samples To speed up the creation of master methods you can create a method template Using a method template helps you to develop methods faste
69. e Conversion Factor In Quick Mode the shortcut menu and add remove sample icons are unavailable Back Returns you to the Batch Template Selection page where you can choose a different batch template master method or starting vial position Next Takes you to the Finish page where you can submit the batch for acquisition or processing See Submitting the Batch on page 194 Cancel Immediately exits the Batch Wizard and does not save the batch There is no confirming message Shortcut Menu Add sample Adds a single empty row to the sample list Insert sample Inserts a new Unknown sample above the selected row Insert copy sample Copies the currently selected row and inserts a copy above the row Remove selected samples Removes selected samples from the sample list Move sample up Moves the selected sample up one row in the sample list Move sample down Moves the selected sample down one row in the sample list Thermo Scientific QuanLab Forms 3 1 User Guide 193 5 Using the Production Mode Working in Batch View Submitting the Batch Table 45 Batch Specification parameters Sheet 2 of 2 Parameter Description Browse in raw file Opens a dialog box where you can select a raw data file to use for the sample row You can also browse in multiple raw data files to create multiple samples Fill down Enters sequential values in the column starting with the value in the selected row and ending with the last row in the c
70. its own values for these fields independent of other surrogates Shortcut menu Copy down Copies the selected column value to all rows in that column For detailed instructions about using the Copy Down command see Appendix B Using Copy Down and Fill Down Display retention time Displays or hides the RT column in the compound list column Delete compound from Removes the selected compound from the current master method method QuanLab Forms 3 1 User Guide 129 4 Using the Method Development Mode Working with Master Methods Editing the Groups Page Use the Groups page of the Master Method View to organize compounds into functional or logical groups You can use these groups for creating a subset of target compounds for quantitative processing or a list of non quantitative compounds for breakdown processing See Groups page on page 131 For quantitative processing the QuanLab Forms application processes all compounds in the method and stores the complete result set but only those in the selected group are visible in the Production mode Limiting the displayed compounds to those in the selected group can be useful when working with a master method containing a large list of compounds only some of which are required for analysis in certain samples In that case the application requires only a single method and can reduce the results To display only those compounds to be used in quantitative processing
71. limits Figure 25 Calibration page General Compounds Limits AT Compound FR 2 threshold Max ASO 2 Min RF Max Amt Diff 4 1 5 00 60 Acetamiprid 0 3900 20 00 000 20 00 2 752 1 Methyldodecylamine 0 3900 20 00 0 000 20 00 Groups I Reports OC Check Breakdown Blank Table 28 Calibration parameters Parameter Description RT Retention time The time after injection at which the compound elutes The total time that the compound is retained on the GC column Compound The compound name R 2 threshold The minimum correlation coefficient r for an acceptable calibration when in linear or quadratic mode Max RSD 96 The maximum relative standard deviation RSD for an acceptable calibration when in average RF mode Min RF The minimum average response factor RF for an acceptable calibration when in average RF mode Max Amt Diff The maximum deviation between the calculated and theoretical concentrations of the calibration curve data points when in linear or quadratic mode Shortcut menu Copy down Copies the selected column value to all rows in that column For detailed instructions about using the Copy Down command see Appendix B Using Copy Down and Fill Down Display retention time Displays or hides the RT column in the compound list column Delete compound from Removes the selected compound from the current master method method 122 Q
72. lon range calc method Level 4 Inj vol 1 000 Instrument method TargetsSplit Tune Breakdown method DFTPPSplit QAQC Check Standard Compound Max RF diff 96 Min RF Max amt diff 96 N Nitrosodimethylamine 20 00 0 000 20 000 Pyridine RCRA 20 00 0 000 20 000 2 Picoline 20 00 0 000 20 000 N Nitrosomethylethylamine APP9 20 00 0 000 20 000 Methyl methanesulfonate 20 00 0 000 20 000 2 fluorophenol sur 20 00 0 000 20 000 N Nitrosodiethylamine APP9 20 00 0 000 20 000 Ethyl methanesulfonate 20 00 0 000 20 000 phenol d5 sur 20 00 0 000 20 000 Phenol CCC 20 00 0 000 20 000 Aniline 20 00 0 000 20 000 Bis 2 chloroethyl ether 20 00 0 000 20 000 Pentachloroethane 20 00 0 000 20 000 2 chlorophenol 20 00 0 000 20 000 1 3 Dichlorobenzene 20 00 0 000 20 000 1 4 Dichlorobenzene CCC 20 00 0 000 20 000 Benzyl alcohol 20 00 0 000 20 000 1 2 Dichlorobenzene 20 00 0 000 20 000 2 methylphenol 20 00 0 000 20 000 Bis 2 chloroisopropyl ether 20 00 0 000 20 000 N Nitrosopyrrolidine APP9 20 00 0 000 20 000 3 Methylphenol amp 4 methylphenol 20 00 0 000 20 000 Acetophenone 20 00 0 000 20 000 N Nitroso di N propylamine SPCC 20 00 0 050 20 000 o toluidine APP9 20 00 0 000 20 000 Hexachloroethane 20 00 0 000 20 000 nitrobenzene d5 sur 20 00 0 000 20 000 Nitrobenzene 20 00 0 000 20 000 N Nitrosopiperidine 20 00 0 000 20 000 Isophorone 20 00 0 000 20 000 2 Nitrophenol CCC 20 00 0 000 20 000 2 4 Dimethylphenol 20 00 0 000 20 000 Bis 2 chloroethoxy methane 20 00 0
73. method meth file to use for acquiring the data The file name where the QuanLab Forms application will write the raw data The location where the QuanLab Forms application will save the raw data file Optional Comment about the acquired sample or the data file Performs a manual acquisition Performs an autosampled acquisition The tray vial number used for the autosampler acquisition The volume in milliliters injected by the autosampler acquisition Overwrites the specified master method name This function is enabled only when the specified master method name already exists Creates a master method using the data and parameters you specified Closes the Method Forge and does not create a master method QuanLab Forms 3 1 User Guide 61 4 Using the Method Development Mode Working with Master Methods Importing an Xcalibur Method You can create a new master method from an existing Xcalibur processing method To import an Xcalibur method 1 From the Method View task pane click Create Method L Create method BE Open method amp Export SRM data Recent Files The Create Master Method dialog box opens Create Master Method Method Forge Use Method Forge Performs peak detection against a raw data file Performs library lookup if requested Import Xcalibur Processing Method Import scalibur Proces Imports a previously created processing method finding configured compounds and reference sp
74. of information Acquisition Page nstrument Page Devices Page Queues Page QuanLab Forms 3 1 User Guide 177 5 Using the Production Mode Working in Batch View Figure 40 Acquisition page Pete or Instrument Devices Queues 100 us m Acquisition Queue We BatchB gr cal std 10 Relative Intensity nm E o oo o 40 30 20 10 0 5 1 0 1 5 2 0 2 5 RT min Table 42 Acquisition Queue functions PL Function Description Start button starts an acquisition begins the next sample in the batch Pause button pauses the batch queue Use the Start button to e Stop button stops the acquisition for the current sample and restart a paused acquisition Figure 41 Instrument page Acquisition TE g Devices Queues 0 67 100 Instrument callbur Instrument an 50 Run state HieadB arcade gt 70 Batch Batch t 60 E 50 Sample D cal std 50 not a Sample ID cal std 50 ngul 3 40 ta m Vial 4 i oS Filename cal std bl m 0 19 0 33 BITTE ES RTimin Name Status Accela 45 Running 178 QuanLab Forms 3 1 User Guide Thermo Scientific 5 Using the Production Mode Working in Batch View Figure 42 Devices page Acquisition Instrument Devices Dueues on aa 100 Accela 45 50 Status E m ro 60 Status Scanning a 2 50 Scan speed x 1 m m 40 First scan 1 c Last scan 345 a0 Scan number 216 20 Start time m
75. once the subsequent raw data files are time stamped with the acquisition time 160 QuanLab Forms 3 1 User Guide Thermo Scientific 4 Using the Method Development Mode Working with Development Batches To open the Qual Browser In the Development Batch task pane click Open Qual Browser The Thermo Xcalibur Qual Browser opens BLE File wiew Tools Help gt B Allil CAT hermo TraceFinder M ethadD evelopment sld 3 Hle raw flez raw 3 files raw For detailed instructions about using the Qual Browser refer to the Qual Browser Help Thermo Scientific QuanLab Forms 3 1 User Guide 161 ee I Using the Production Mode This chapter includes instructions for using the features of the Production mode Contents Working in Batch View Working in Data Review Working in Report View Working in the Local Method View From the Production mode you can create and review batches review batch data and reports and edit local methods To access the Production mode Click Production from the dashboard or the navigation pane The Production navigation pane opens Thermo Scientific QuanLab Forms 3 1 User Guide 163 5 Using the Production Mode Figure 38 Production navigation pane Production Batch View L Mew batch eS Open batch Recent Files Data Review Report View Local Method Methods CoN Y Production Batch View See Working in Batch View
76. only non quan compounds such as native and breakdown compounds Target compounds Displays only target compounds Internal Standards Displays only internal standard compounds Surrogates Displays only surrogate compounds Figure 13 Identification page General Compounds LAU Groups a Reports Acquisition List Tdentfica on Detect Calibration Calibration levels UL levels HI Compound Compound type Aclive CAS Mo Use as HT Reference Reference compound 1 438 13 Dichlorobenzene Target Compound H 2 14 45 1 4Dichlorobenzene Internal Standard DEINEN 84 QuanLab Forms 3 1 User Guide Thermo Scientific Thermo Scientific 4 Using the Method Development Mode Working with Master Methods Table 16 Identification parameters Parameter RT Compound Compound type Active CAS No Use as RT Reference Reference compound Detection Description Retention time The time after injection at which the compound elutes The total time that the compound is retained on the GC column RT and Window values are used to determine the start and stop time for the acquisition Range 0 00 to 999 00 Start time RT Window 2 Stop time RT Window 2 Start and stop range 0 00 to 999 00 A list of compounds that have been identified To customize the compound names click the cell and type a new name To display a filtered list of compounds use the Show list box C
77. open a compound datastore 1 Click Load Compound Datastore in the Compound Datastore task pane The Open Compound Datastore dialog box opens Open Compound Datastore i Default TEES D fault quantum T 2 To expand the folder click the plus sign before the folder name 3 Double click the name of the datastore you want to open The selected datastore opens in the Compound Datastore view See Compound Datastore view on page 35 To create anew compound datastore Click New Compound Datastore in the Compound Datastore task pane A new empty datastore opens in the Compound Datastore view You can import a file of compounds into the new datastore following the instructions lo import compounds or you can manually add compounds one at a time following the instructions lo add a single compound To import compounds 1 Click Import Compounds in the Compound Datastore task pane 2 Browse to a csv or xml compounds file and click Open The QuanLab Forms application imports the compounds from the imported file adds them to any compounds already in the datastore and alphabetically sorts them QuanLab Forms 3 1 User Guide 31 3 Using the Configuration Mode Compound Datastore When the application imports a compound that contains multiple quan peaks it lists all the peaks under a single compound name as in this example for Cocaine ji h IE To adda single compound 1 To add
78. parameter 50 Thermo Scientific Open Qual Browser parameter 51 Operand parameter 310 Operator parameter 310 Or conditions parameter 310 Origin parameter Calibration 114 Method Template Editor 148 Overwrite parameter 61 P parameters background scans 102 Test 119 Account Number 23 Acquire a new raw data file 61 Active Breakdown 124 Identification 85 Add a condition 310 Add user 24 Amount 114 And conditions 310 Area noise factor 104 Area scan window 106 Area tail extension 106 Assay type Batch Wizard 188 General page 77 Associate a Raw Data File 65 Automatically create the master method 60 Available Methods 188 Available Templates 188 Background subtraction range option 78 Baseline window 104 Batch Level Report 46 Best match method 147 Breakdown method General page 78 call caln 116 Calibration method 147 Cancel changes 24 Carryover limit 121 CAS No 85 Category Acquisition List 82 Compound datastore 35 Chemical Formula Acquisition List 82 Compound datastore 35 Chromatogram Intensity Scale 41 Collision Energy precursor Acquisition List 83 Compound datastore 36 Compound QuanLab Forms 3 1 User Guide Index N 315 Index P Calibration 114 Calibration levels 116 Calibration page 122 Identification 85 ISTD page 126 Limits page 120 Matrix Blank page 125 QC Check page 123 QC levels 119 Solvent Blank page 128 Surrogate page 129 Compound Datastore selection 41 Compound Name Acquisit
79. sample preparation and you require a dilution for analysis the QuanLab Forms application dilutes the surrogates and target compounds and applies a dilution correction to correct for this dilution However if you added surrogates after a dilution has occurred then you can leave the option cleared so that while the target compounds are corrected for the dilution the surrogates are reported as is Tune Time Tracking Options Enable tune time Tracks the number of hours between the last instrument tune and tracking each sample acquisition Tune file lifetime Specifies the maximum number of hours between the last instrument tune and a sample acquisition Any sample acquired outside this maximum allowable time is flagged on the Batch report 140 QuanLab Forms 3 1 User Guide Thermo Scientific 4 Using the Method Development Mode Working with Master Methods Creating a Method Template In the QuanLab Forms application you can create a processing method using a method template that contains the basic settings as defined by a user in the role of Manager or Supervisor Follow these procedures To create a method template To specify peak criteria To choose a library To specify confirming ions To calibrate the compounds To enter a note for the method To save the method template 4 To create a method template 1 Click Method Development from the dashboard or the navigation pane The Method Development navi
80. the selected mass To add a mass as a new confirming ion Click the pane for the quan mass to which you want to add a confirming ion In the raw file spectrum pane pause the cursor over a peak The red box indicates the selected peak Right click and choose Add this Mass as New Confirming Ion from the shortcut menu The QuanLab Forms application adds the confirming ion to the quan peak NT METTI Quan peak Confirming peak 1 Confirming peak 2 miz 169 04 m z148 88 m z182 04 You can use the shortcut menu on the spectrum pane for this new confirming ion to perform any of the tasks you could perform on the original confirming ions To save the new method Choose File Save The Save Master Method dialog box opens Do one of the following Type a new name for the master method and click OK Oe e Select a method name to overwrite and click Overwrite The QuanLab Forms application saves the new method data in the following folder Ihermo QuanLab Forms Methods QuanLab Forms 3 1 User Guide 93 4 Using the Method Development Mode Working with Master Methods Figure 14 Detection page ganc General Compounds Reports Identification Detection Calibration Calibration levels temewd na 1 1 3 Bichlorobenzene Quan peak Confirming peak 1 1 4 Dichlorabenzene muz 28 00 1 4 Diichloroherizerie 1 2 Dichlorobenzene 5 12
81. to their original state when you first opened this page Apply Applies the current selections and reminds you that you must restart the application before the report selections are available for the Method Development and Production modes Thermo Scientific QuanLab Forms 3 1 User Guide 45 3 Using the Configuration Mode Application Configuration Custom Reports Use the QuanLab Forms application to configure and import custom reports Follow these procedures To specify which custom reports are available o import new custom report types To specify which custom reports are available 1 Click the Custom Reports tab The Custom Reports page opens See Custom Reports page on page 47 2 Use the directional arrows to move reports from the Installed Reports pane to the Displayed Reports pane Tip Use the CTRL or SHIFT keys to select multiple reports All reports in the Displayed Reports pane are available to users in the Method Development and Production modes 3 To create a single report for an entire batch rather than separate reports for each sample select the Batch Level Report check box for the report type Rather than creating separate reports for each sample the application uses data from only the last sample to create a single report for the entire batch Batch level reports are prepended with a B to differentiate them 4 Do one of the following To return the report selections to their orig
82. uL nitrobenzene d5 sur Area Internal Average RF Equal Ignore ng uL NAPHTHALENE D8 IS ng uL Nitrobenzene Area Internal Average RF Equal Ignore ng uL NAPHTHALENE D8 IS ng uL N Nitrosopiperidine Area Internal Average RF Equal Ignore ng uL NAPHTHALENE D8_ IS ng uL Isophorone Area Internal Average RF Equal Ignore ng uL NAPHTHALENE D8_ IS ng uL 2 Nitrophenol CCC Area Internal Linear Equal Ignore ng uL NAPHTHALENE D8_ IS ng uL 2 4 Dimethylphenol Area Internal Average RF Equal Ignore ng uL NAPHTHALENE D8 IS ng uL Bis 2 chloroethoxy methane Area Internal Average RF Equal Ignore ng uL NAPHTHALENE D8_ IS ng uL 2 4 Dichlorophenol CCC Area Internal Average RF Equal Ignore ng uL NAPHTHALENE D8_ IS ng uL 1 2 4 Trichlorobenzene Area Internal Average RF Equal Ignore ng uL NAPHTHALENE D8_ IS ng uL Naphthalene Area Internal Average RF Equal Ignore ng uL NAPHTHALENE D8_ IS ng uL p Chloroaniline Area Internal Average RF Equal Ignore ng uL NAPHTHALENE D8_ IS ng uL 2 6 Dichlorophenol Area Internal Average RF Equal Ignore ng uL NAPHTHALENE D8_ IS ng uL Hexachloropropene_APP9 Area Internal Average RF Equal Ignore ng uL NAPHTHALENE D8_ IS ng uL Hexachlorobutadiene CCC Area Internal Average RF Equal Ignore ng uL NAPHTHALENE D8 IS ng uL N Nitroso di N butylamine Area Internal Average RF Equal Ignore ng uL NAPHTHALENE D8 IS ng uL 4 Chloro 3 methylphenol CCC Area Internal Average RF Equal Ignore ng uL NAPHTHALENE D8_ IS ng uL Safrole_APP9 Area Internal Average R
83. view 155 dialog boxes Add Library 11 Associate a Raw Data File 65 Compounds That are Missing Quans 33 Create Master Method 54 Edit Compound Dependent Parameters 63 Import an Xcalibur Method 62 Open Chromatograph Reference Sample 76 Open Compound Datastore 31 Save Compound Datastore 34 Select Compound Datastore 38 Select Compounds to Add 68 Thermo Library Manager 11 Thermo Xcalibur Instrument Setup 73 Thermo Xcalibur Roadmap 10 Display Mass Precision parameter 41 Display Quan flags and legend parameter 139 Display retention time column command Blank page 126 Calibration page 122 ISTD page 127 Limits page 121 QC Check page 123 Thermo Scientific Index D Solvent Blank page 128 Surrogate page 129 Display valid compounds only parameter 139 Displayed Reports parameter custom 47 Displayed Reports parameter standard 44 E Edit Compound Dependent Parameters dialog box 63 Edit user parameter 24 Email Address parameter 23 Enable peak threshold parameter 147 Enable tune time tracking parameter 140 Enable User Security command 38 Enable valley detection parameter 100 Enabled parameter 23 Energy Ramp parameter Acquisition List 83 Compound datastore 36 Example parameter 134 Exclude matching quan peaks parameter 149 Exit QuanLab Forms command 9 Expected RT parameter Detection 96 Expected width parameter 100 Export SRM data parameter 51 Extend Calibrations parameter 198 F feature summary 3 File Name parameter Save Comp
84. whose labels you changed QuanLab Forms 3 1 User Guide 219 5 Using the Production Mode Working in Data Review To display the peak information window 1 Right click the quantification and confirming ion chromatogram plots 2 Choose Show Peak Info from the shortcut menu Information in this window includes the data stream processed for this ion consisting of a particular detector filter if applicable and trace For example an MS detector might show a filter of c Full ms 35 00 500 00 and a Mass Range trace This window also shows the peak area and height along with the retention times of the peak integration and the peak apex Table 52 Confirming lons shortcut menu Sheet 1 of 2 Command Method integration settings Manual integration settings Add peak Remove peak Cancel add peak Range Calc method Manual Range calc level Target ratio Window type Window Peak labels Show peak info 220 QuanLab Forms 3 1 User Guide Description Displays method integration settings Displays manual integration settings Adds a peak removes a manually added peak or cancels an add peak operation in progress Selects the method used to calculate the ion ratio range windows Manual Average Weighted Average or Level Specifies the range based on the calibration level Specifies the theoretical ratio of the confirming ion s response to the quantification ion s response Specifies t
85. you choose to update the spectrum and the ion ratios the application also replaces the ion ratios for the confirming peaks You can see the updated ion ratios on the Ratios page for the confirming ions See Ratios on page 112 To replace a quan mass Click the pane for the quan mass that you want to replace In the raw file spectrum pane pause the cursor over a peak The red box indicates the selected peak NL 48409556 BP 188 10 LE vor Ln Relative Intensity 184 03 189 11 132 053 D 228 87 267 83 285 02 150 200 250 300 m z 656 Right click and choose Set This Mass as Quan Mass from the shortcut menu Choose either Don t Update Ion Ratios or Update Ion Ratios Using This Spectrum You can see the updated ion ratios on the Ratios page for the confirming ions See cc 55 Ratios on page 112 To add a mass to the existing quan mass ranges In the raw file spectrum pane pause the cursor over a peak The red box indicates the selected peak Right click and choose Add This Mass to Existing Quan Mass Ranges from the shortcut menu Choose either Don t Update Ion Ratios or Update Ion Ratios Using This Spectrum 90 QuanLab Forms 3 1 User Guide Thermo Scientific Thermo Scientific 4 Using the Method Development Mode Working with Master Methods The QuanLab Forms application adds the selected mass to the existing quan mass ranges to increase the signal If you chose to upda
86. 0 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 Level Min Recovery 96 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 Page number Max Recovery 96 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 Page 26 of 36 Max RPD 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 0 00 Thermo Scientific A Reports sample Standard Reports M
87. 0 160 000 0 500 Methyl methanesulfonate 0 500 1 000 1 000 160 000 0 500 2 fluorophenol sur 0 500 1 000 1 000 160 000 0 500 N Nitrosodiethylamine APP9 0 500 1 000 1 000 160 000 0 500 Ethyl methanesulfonate 0 500 1 000 1 000 160 000 0 500 phenol d5 sur 0 500 1 000 1 000 160 000 0 500 Phenol CCC 0 500 1 000 1 000 160 000 0 500 Aniline 0 500 1 000 1 000 160 000 0 500 Bis 2 chloroethyl ether 0 500 1 000 1 000 160 000 0 500 Pentachloroethane 0 500 1 000 1 000 160 000 0 500 2 chlorophenol 0 500 1 000 1 000 160 000 0 500 1 3 Dichlorobenzene 0 500 1 000 1 000 160 000 0 500 1 4 Dichlorobenzene CCC 0 500 1 000 1 000 160 000 0 500 Benzyl alcohol 0 500 1 000 1 000 160 000 0 500 1 2 Dichlorobenzene 0 500 1 000 1 000 160 000 0 500 2 methylphenol 0 500 1 000 1 000 160 000 0 500 Bis 2 chloroisopropyl ether 0 500 1 000 1 000 160 000 0 500 N Nitrosopyrrolidine APP9 0 500 1 000 1 000 160 000 0 500 3 Methylphenol amp 4 methylphenol 0 500 1 000 1 000 160 000 0 500 Acetophenone 0 500 1 000 1 000 160 000 0 500 N Nitroso di N propylamine SPCC 0 500 1 000 1 000 160 000 0 500 o toluidine APP9 0 500 1 000 1 000 160 000 0 500 Hexachloroethane 0 500 1 000 1 000 160 000 0 500 nitrobenzene d5 sur 0 500 1 000 1 000 160 000 0 500 Nitrobenzene 0 500 1 000 1 000 160 000 0 500 N Nitrosopiperidine 0 500 1 000 1 000 160 000 0 500 Isophorone 0 500 1 000 1 000 160 000 0 500 2 Nitrophenol CCC 0 500 1 000 1 000 160 000 0 500 2 4 Dimethylphenol 0 500 1 000 1 000 160 000 0 500 Bis 2 c
88. 0 3N31VHLHdVN 1n 6u 000 0t jn 6u 000 0t 00070 44 eDeJoAy 9c 0S vC 00 ZS8L iss SI pd ANAZNAEONOTHOIG F L sejd sun 2u02 sun Suoo esuodsey ed eAIND esuodsey uojo IW spJepuejs jeuJeju peyeinojeg pepeluj 48 eBeseny WY 6 LL OLOZ E ZOOe OLOZTE yiq z q juswwos d eli euieN dues eueuej ai ejdwes SOd PIA m xjeo e oLOZv le elg GOL7BrueW OLOZZE le elg gasco3 el EO 2 OLOzre lo elg g0 zeruoJeiw yoyeg i le e g goZzapouievd3 Jepnnq eissef3lNV ues le e g goZzepouie Nvd3 OLOZrE 194919 g0 Z9rU9 JeiN poujew jueuunJjsu Jeusi 40w34 L jueungjsu S JO eDed 40 8J0qe1 Jausi4 oway L oweu qe1 yodey xuelg NENNEN QuanLab Forms 3 1 User Guide 258 Breakdown Report Breakdown Report Lab name Thermo Fisher Laboratory Instrument ThermoFisher Instrument Method User AMERYessie butler Batch March48270B_ 8level 342010 a Cali File Sample ID Filename Sample Name DFTPP 342010 a001 A Reports sample Standard Reports Page 1 of 1 March48270B 8level 342010 a EPAMethod8270B 8level EPAMethod8270B 8level EC25B 8level 322010 a March48270B 8level 342010 a calx File Date Comment 3 4 2010 11 13 17 AM Group name Type Response DDT Breakdown p p DDTs Native 1626098 4 4 DDE Breakdown 1147 4 4 DDD Breakdown 0 Thermo Scientific 9 Breakdown Max Breakdown Results 0 07 20 00 Pass QuanLab Forms 3 1 User Guide 259 A Reports sample Standard Reports Calibration Report 260 Calibration Report
89. 00 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 40 000 Level Min Recovery 96 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 80 00 Page number Max Recovery 96 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 120 00 Page 32 of 36 Max RSD 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20 00 20
90. 00 ar Area 707861 as Quan m z 152 00 x Total Ratio 123 98 3099422 Peak anges 100 02 160 0 RE 34 3 0 3 2 3 4 3 6 3 8 3 0 3 2 3 4 3 6 3 8 RTimin RTimin Methyl methanesulfonate Qual m z 79 00 Quan m z 80 00 an Areaic265094 Total A Ratio Total 3099422 Peak Arba 276722 Ra Peak Area 3099422 RT 3 84min 3 80 E RT5 6 min 5 57 Amou t 8 249 ng uL Amount TAmoant 3 6 3 8 4 0 3 8 4 0 4 2 5 2 5 4 5 6 5 8 RTimin RTimin RTimin 2 fluorophenol sur Qual m z 64 00 Qual m z 92 00 1 4 DICHLOROBENZENE D4_ IS Quanmiz 112 00 a Area Quan m z 152 00 an 90 Ratio Total 3099422 Ra Peak Area 3099422 E RTZ5 57 Amourit 10 3 8 4 0 4 2 3 8 4 0 4 2 3 8 4 0 4 2 5 2 5 4 5 6 5 8 RT min RT min RT min RT min Flag legend LOD lt J lt LOQ I lon ratio failure C Carryover Linearity limit D Detection limit Q Quan limit POS Rpt limit b Blank s Solvent blank 272 QuanLab Forms 3 1 User Guide Thermo Scientific A Reports sample Standard Reports High Density Internal Standard Report Long High Density Internal Standard Report Long Lab name Thermo Fisher Laboratory Page 1 of 39 Instrument ThermoFisher Instrument Method EC25B 8level 322010 a EPAMethod8270B 8level User AMER jessie butler EPAMethod8270B_8level Batch EC25B_8level_322010_a Cali File EC25B 8level 322010 a calx Filename Sample Name File Date Comment 3 1 2010 1 37 46 PM Sample ID 10ng run04 Relative intensity Re
91. 12 QuanLab Forms 3 1 User Guide Thermo Scientific Thermo Scientific 5 Using the Production Mode Working in Data Review Peak detection settings progesterone E QuanPeakl Quan peak 315 30 gt 109 00 279 10 297 0 Em m E 7 E m ir 3 0 RT min Times Signal Expected AT min EET Wir d ON TEC I 30 LIC 31 View width min 1 00 4 Appl toALL J Cancel 2 Edit any of the detection settings For a detailed description of all detection settings see Detection on page 85 3 To save your changes to this compound in all samples in this batch click Apply to All Table 50 Quantification Peak shortcut menu Sheet 1 of 2 Command Method integration settings Manual integration settings Add peak Remove peak Cancel add peak Description Displays method integration settings Displays manual integration settings Adds a peak removes a peak or cancels an add peak Operation in progress QuanLab Forms 3 1 User Guide 213 5 Using the Production Mode Working in Data Review Table 50 Quantification Peak shortcut menu Sheet 2 of 2 iption Confirming ion list Selects the confirming ions to be viewed Peak labels Displays or hides the peak labels Label Area Label Retention Time Label Height or Label Signal to Noise Show peak info Displays peak information for the selected compound For example methyltestosterone Reset scaling Resets the original sc
92. 17 User Administ oiis l uiay aeaa e eyes eae N rere 20 UTROL eTTTT 25 Project dERIBISCHHEIOM uu aca eed a eee eee een seed ed deri E beue 28 Compound D atastoreu Jul uyan bam nteraces phi puwa susie ede dd x 30 Application Configuration sse u md Races ded dena Rue ERE Rd C 37 Specifying the General Configuration 37 Specifying the Reports Configuration 42 Chapter4 Using the Method Development Mode 49 Working with Master Methods 52 Creating a New Master Method cssc aarerthacetru qeebE Eu E RETE 53 Editing a Master Method 70 Creating a Method Template 141 EXDOSDBS SRM EE aa ee anna teaser near 150 Working with Instrument Methods 151 Thermo Scientific QuanLab Forms 3 1 User Guide i Contents Chapter 5 Appendix A QuanLab Forms 3 1 User Guide Working with Development Batches 155 Creatine a Development Batch su eue 4422 deuce aan 155 Editing Samples in a Development Batch 158 Acquiring Samples in a Development Batch 160 Using the Production Mode 163 Workine in Batch VW eo pei iioi iH ete bt TV E NI basp uo hiba 165 Creatine
93. 218 SS8 0 68r080ZL 000 0t 3n 6u 691 61 008 0 gerlrell 000 0t 3n 6u 9 16 162 0 LLSZSLLL 000 0t n Bu L160 LESO 68709601 00007 syun jue 9 eO Jopej esuodsey Rely SI junowy SI 3n Bu 002 OS 001 os 0 00 0 S0 0 0L 0 SL O 020 SZ 0 0 0 seo 2 y or o 8 a sro 8 C 0508 8 SS 0 09 0 S9 0 040 S40 080 S30 9 S CISM 9P 8 0 44 abelany euejeujudeujAuisiWw z euejeuiudeulAui1SW z reweN Punodwog xje e OLOZZE le elg 99293 ei HED le e g g0Z28PpouieWv da le eig g0oZc8pouieWvda OLOZZE le elg gsco3 PoujeiWN Z 40 obey yodey uogeJqieo punodwoy Compound Calibration Report sample Standard Reports A Reports DELZIZEF EzlEr09 SL SErZLZ LVCEEGBL G8ECS8TL L6L86r7 1G8 c c 0628 LL eeiv PIS 000 00c 000 091 000 0 L 000708 000 0S 000 0c 000 0L 000 S junouiy pis peyeu6e3u Ajjenuejg Jo e ssed 44 eDeJeAy OL0ZZE aag 96203 uojeg Jepnq eissef 3v 4Jesf jueuunJjsu JeusiJouueu uowungsuj Ajoyesoge Jeusi4 ouueu L reweu qe1 ientific Thermo Sc QuanLab Forms 3 1 User Guide 264 A Reports sample Standard Reports z Jo z obed Wd vc V v OLOC L E Wd 8c c0 v OLOZ L E Wd c OLOC L E Wd 8 v0 OLOZ L E Wd cv S c OLOC L E Wd 8 90 c OLOZ L E Wd 9v 2 V 0LOZ V Wd 00 60 V OLOZ L E jueuiuio d eii xje e OLOZZE le elg 99293 le e g g0Zz8PpouieWv da le eig g0ZzgpouieWvdza OLOZZ
94. 24 0 355 0 353 0 376 A 0 350 7 77 NAPHTHALENE D8 IS 10960489 11752571 11247438 12030489 11003294 10994382 10301966 5 81 Naphthalene 1 494 1 356 1 554 1 440 1 522 1 535 1 629 A 1 513 5 56 p Chloroaniline 0 604 0 582 0 682 0 669 0 690 0 658 0 698 A 0 660 6 76 2 6 Dichlorophenol 0 268 0 270 0 295 0 335 0 327 0 336 0 360 A 0 321 12 28 Hexachloropropene APP9 0 208 0 194 0 186 0 202 0 207 0 210 0 230 A 0 208 7 34 Curve Type A Average RF L Linear Q Quadratic l Internal standard Note Amounts displayed for internal standards represent the ISTD Response Calibration flags D RSD F Response factor RZR 2 A Amount X Excluded X ISNF Excluded because ISTD wasn t found Manually integrated f QuanLab Forms 3 1 User Guide Page 1 of 7 R 2 Flag 0 9937 A 0 9914 A Thermo Scientific Lab name Thermo Fisher Laboratory Instrument ThermoFisher Instrument User AMER jessie butler Batch EC25B_8level_322010_a Sample ID 5ng 10ng 20ng 50ng 80ng 120ng 160ng 200ng Filename run03 run04 run05 run06 run07 run08 run09 run10 A Reports sample Standard Reports Calibration Report Page 7 of 7 Method EC25B 8level 322010 a EPAMethod8270B 8level EPAMethod8270B 8level Cali File EC25B 8level 322010 a calx Sample Name File Date Comment 3 1 2010 1 09 00 PM 3 1 2010 1 37 46 PM 3 1 2010 2 06 38 PM 3 1 2010 2 35 42 PM 3 1 2010 3 04 38 PM 3 1 2010 3 33 32 PM 3 1 2010 4 02 28 PM 3 1 2010 4 31 24 PM Curve Type
95. 270B 8level Batch EC25B 8level 322010 a Cali file EC25B 8level 322010 a calx Sample Name File Date Comment 3 1 2010 1 37 46 PM Sample ID Filename 10ng run04 Compound Name 2 Methvlnaphthalene Iniected Conc 9 476 na uL Sample Conc 9 476 na uL Retention time 7 87 Area Quan 2323857 Heiaht Quan 2341443 Qual ratio 1 Pass Qual ratio 2 Pass 7 zs 7 RT min Qual lon 1 141 00 Ratio 68 70 Range 41 07 101 07 Relates Intensity RTimin Qual lon 2 115 00 MS Data Ratio 31 89 Range 0 33 60 33 run04 2 Methyinaphthalene 7 87 Relates Intensity Relative intensity Bl 823 19094 20008 22153 253 16 BU AR 34020 355 10 31246 ME 415 16 455m 311 Om F 7 5 a RTimin MS Reference Overlay RT 7 87 nur MS METHOD 118 100 80 100 Relative Intensity Relative Intensity 350 400 450 500 7 6 7 8 3 0 8 2 RT mim 50 100 150 200 250 300 270 QuanLab Forms 3 1 User Guide Thermo Scientific A Reports sample Standard Reports High Density Calibration Report High Density Calibration Report Lab name Thermo Fisher Laboratory Page 1 of 10 Instrument ThermoFisher Instrument Method EC25B 8level 322010 a EPAMethod8270B 8level User AMERYessie butler EPAMethod8270B 8level Batch EC25B 8level 322010 a Cali File EC25B 8level 322010 a calx N Nitrosodimethylamine Pyridine RCRA 2 Picoline Average RF 0 67458 RSD 6 0474 Average RF 1 44628 R
96. 3 1 User Guide Thermo Scientific Thermo Scientific 9 9 m 5 Using the Production Mode Working in Batch View When you use the scroll bar at the bottom of the Samples list the Status and Filename columns remains fixed and only the other columns scroll right and left For instructions on automatically copying or filling values in these columns see Appendix B Using Copy Down and Fill Down To rearrange the columns Do one of the following To resize a column drag the header separator on the right side of the column To move a column drag the column header When you close the QuanLab Forms application it saves the new column order and width Note The Status and Filename columns can be swapped with each other but they cannot be moved to any other location in the table To remove samples from the list Select the samples you want to remove Ensure that the first column indicates that the samples are selected cal std 1l Matriz Blank Selected samples QN E Matri Blank d ES Matris Blank Right click and choose Remove Selected Samples from the shortcut menu or click the Remove Samples icon m QuanLab Forms 3 1 User Guide 169 5 Using the Production Mode Working in Batch View Editing a Batch In Batch view you can open a saved batch and edit the list of samples You can add edit or remove samples If the batch has already been acquired you can select specific sa
97. 7 00 0 91 089 cv 164 00 S9 9v 9LL 00 08 easy EC 921 8299 VEOELL E08SLEL 00 62 9rE9ll 00 08 eeJy ojeuojinseueujeui u1l N 8 9 8 SO lLrrl 86lr 00 0S LEZ 00 62 ealy cL vl cl vl LO SLOE c6L8 00 LS L6c 00 62 easy r70 79 v0 7 9 0784 18122 00 S L6c 00 62 eely VOU ulpu d uey oney esuodsey enO uoj eno esuodsey uen uo ueno esuodsey punoduio5 Wd 6t ZL OLOZ V E rooe OLOCTE leseip S v jueuiuo 5 9jeq 9l 3 Swen ejdures eureueji3 qil eius sog IEA xje e OLOZ E 1949 18 g0228rU21eN e OLOCCE le elg 95203 ei HED OLOZCTE 1949 89 GOLZsryeW uoyeg le e g goZzepouieiwvd3 Jepnq eissef 43A v Jesf 1949 89 g0ZzepouieWwvda OLOZPE 1949 18 goZ2gruoJeIN PoujeiN jueuunajsu JeustjouJeu jueungjsu S Jo eDed Ayoyesoge JeusiJ oway eujeu qe yodey eunjre4 one uol ientific Thermo Sc A Reports sample Standard Reports Manual Integration Report Manual Integration Report Lab name Thermo Fisher Laboratory Page 1 of 1 Instrument ThermoFisher Instrument Method EC25B 8level 322010 a EPAMethod8270B 8level User AMERYjessie butler EPAMethod8270B 8level Batch EC25B 8level 322010 a Cali File EC25B 8level 322010 a calx Sample ID Filename Sample Name File Date Comment 10ng run04 3 1 2010 1 37 46 PM Pentachlorophenol CCC m z 266 00 Method integration Apex RT 10 53 f Height 113493 i Area 124704 1035 1043 1051 1073 1080 Manual integration Apex RT 10 53 Height 114006 Ar
98. 96 Absolute Intensi 2 4 8 10 12 14 18 18 RT min RT 5 047 5459775 0 CyXcaliburidabalLabFarms Raw Filesevelt raw 116 84 Aue ca D 204 77 267 02 291 73 415 25 440 60 aog r Relative Intenai cni 50 100 150 200 250 300 350 400 450 miz 8 Select a filter from the Filter list 9 Click the peak in the chromatogram that represents the compound you want to add to the method 10 Right click and choose Add This Peak as New Compound from the shortcut menu 0 68 DT Add this peak as new quan peak Add this peak as new compound Reset scaling Show graphics side by side 2 054 0 5 1 0 1 5 2 0 2 5 3 0 The QuanLab Forms application performs a library search for the selected compound The application uses the first match it finds as the compound name the base peak of the mass spectrum as the quan peak and the second and third largest ions as the confirming ions If the name of the first match is already in the library the Add New Compound dialog box opens Thermo Scientific 4 Using the Method Development Mode Working with Master Methods Add new compound Mame af new compound Methylene Chloride Methylene Chloride HL 85508 BP 43 39 Relative Intensity Boc coc o iho m T7207 793 00 oa m Library results 785 SI 388 MP 1 ad Methylene Chloride MAINLIB HL 994 BP 49 00 m em m Relative Intensity amp s e ha m
99. Actual RT Expected RT Calc Amt Theo Amt Resp ratio IS Amt I5 Resp 5 Using the Production Mode Working in Data Review Table 49 Samples List parameters Sheet 2 of 3 Description The level defined for a calibration sample or quality control sample A user defined alphanumeric string that identifies a sample A user defined name that identifies a sample A user defined comment for the sample The tray vial number used for the autosampler acquisition The injection volume in microliters of sample to be injected Minimum value 0 05 When you are using an autosampler you can set the default injection volume in the autosampler dialog box in the Instrument View The minimum and maximum injection volumes that you can use depend on the autosampler you configure The usable range depends on the injection mode and might be smaller than the range displayed Indicates whether the peaks have been manually integrated or integrated from the original method The distance from the peak maximum to the peak base measured perpendicular to the ordinate When the Resp Ratio is specified as Height this column is indicated with an asterisk Height The area obtained by integrating peak intensities from the start to the end of the peak When the Resp Ratio is specified as Area this column is indicated with an asterisk Area Actual retention time for the compound Retention time is the time after injection at which a compoun
100. Add Sample icon In The QuanLab Forms application adds a new Unknown sample to the end of the Samples list To insert a sample into the list Select the sample above which you want to insert a new Unknown sample Right click the Samples list pane and choose Insert Sample from the shortcut menu The new Unknown sample is inserted above the selected sample Repeat Sample type S ample level ee cla Comment sample count sample Matris Blank Ww To copy a sample Select the sample you want to copy Right click and choose Insert Copy Sample from the shortcut menu The QuanLab Forms application inserts the copy above the selected sample QuanLab Forms 3 1 User Guide 181 5 Using the Production Mode Working in Batch View To remove samples from the list 1 Select the sample you want to remove Use the Shift or Ctrl keys to select multiple samples 2 Right click and choose Remove Selected Samples from the shortcut menu or click the Remove Sample icon m The QuanLab Forms application removes the selected samples from the Samples list To edit sample values 1 For each sample click the Sample Type column and select a sample type from the list Available OLF sample types Matrix Blank Solvent Blank Unknown Qual Unknown Cal Std Breakdown QC Std 2 For each Cal Std or QC Std sample click in the Sample Level cell and select a level from the list The sample levels were
101. Administration view To add a user To edit user information e To remove a user 4 To open the User Administration view 1 Click Configuration from the dashboard or the navigation pane 7 Configuration The Configuration navigation pane opens Note The User Administration view is available only when you enable user security Follow the instructions To enable user security on page 38 2 Click the User Administration task pane User Administration A The User Administration view opens See User Administration view on page 23 To add a user 1 Click the Add User icon L3 The parameters in the User area at the bottom of the view are enabled co ME e IT Administrator Phone number Dr FF Full name Enabled 2 Enter a unique name in the Username field 20 QuanLab Forms 3 1 User Guide Thermo Scientific Thermo Scientific 3 Using the Configuration Mode User Administration 3 Select a role from the Role list All users must be assigned to one of these defined roles For detailed information about the permissions allowed for each role see User Roles on page 25 4 Enter the user s password There is no confirmation for the encrypted password you enter so carefully type it and make sure to communicate it to the user 5 Optional Enter the users full name account number phone number and E mail address 6 To enable this user logon select the Enabled c
102. Application Configuration Table 9 General configuration parameters Sheet 2 of 2 Parameter Compound Datastore selection Defaults Lab name Instrument name Display mass precision Chromatogram Intensity Scale Description Enable compound datastore Enables the Acquisition List page on the Compounds page in the Master Method View and displays the Compound Datastore task pane on the Configuration mode navigation pane Select Opens a browser where you can select a saved datastore xml file Specifies the default laboratory name used for methods Default ThermoFisher Laboratory Specifies the default instrument name used for batches Default ThermoFisher Instrument Specifies the number of decimal places used to display mass precision Valid values any integer between 0 and 5 inclusive Specifies the type of chromatogram display in data review and reports QuanLab Forms 3 1 User Guide 41 3 Using the Configuration Mode Application Configuration Specifying the Reports Configuration In the Application Configuration view of the Configuration mode as a user in the role of Manager or IT Administrator you can configure a list of reports that are available to users when they generate reports from the Method Development or Production modes From the Reports page you can configure standard reports or custom reports This section includes configuration instructions for the following reports Standard Reports
103. Aujeuu pjoueud AuieW e SL 6 7 SV 6L 4v 681c9 Occe6vc 00 r 6007 00 001 Bay 6411 1628 vS42VA4VV 8916077 00 Lv 600p 00 00L eoJy 6ddV eutipijouJAdosoJIN N 0 68 000 BO ELBSZI CLECSVE 00 Lv 0212 0097 eoly Z ev 000 20 Yv0L 62872 00 LL 02 7 00 Sr eBay Jayya Adoudosiosojyo Z sig VEOL EOL CE 6S88l VSCECLL 00 62 ZEL6 00 201 eoly OVeZLL OV ZLL 8V70L 9 6 00 801 ZEL6 00 Z01 eely joueud Aujeuu z 06280672 L LL 972 00 201 0S62 00 80L eely L8cL L 89 96ELZ 62808 00 6Z 0S6c 00 801 ealy c9 9 C9 CLVIS OOLSZ 0044 0S6c 00 80L eeJy jouooje Azueg 6L29 6V 7 0070 0 00 0 1 Geel 00 821 eol 0725000 81 SLL 69206 00 v9 S 9 00 8Z1 eoly joueudouo uo z 8v 07 8VOL Vvv Z c 68r SSL 00 S6 L9r99 00 6 easy COvVLEeevl 99 86L GOLCEL 00 9 L9v99 00 6 eeJy J u IAu ouoj uo z sig 8Z 6E 000 08 9c 1G L19c 00 S9 84 00 6 eol 1409 000 6 718 79 9 00 99 84 00 6 eeJy euiiuv LE 1000 EEEOILL CLBEST 00 S9 2812 00 v6 eol 07v 000 FV 209 908ZEL 00 99 L812 00 v6 eeJy 299 Ioueug 0ZvV 000 69 SZ 6ELLOEY 0017 66 0699 00 66 eely uns gp joueud 6448 000 97 869 EGVE8EE 00 26 6SE99S 00 62 eoly ejeuojinseueujeu Aya 6 vL 6 8 cCSYL8 S 9 00lL 00 vv 8LZEZL 00 20L easy 9 tvL 97 8 cC S9vE S 9 69cv 00 cv 8LZEZL 00 20L eely LG 9S 00 0 261858 90S8v S0L 0078 8LicecL 00 20L eoly 6ddV 9utuie ujsIposoJil N N c6 S vVE 6L 69 LLZ6V91 00 26 606997 00 LL eeJy Ans jousydoJony Z 2 9
104. E le elg 99293 Junowy y peuenbg y Y Jopej esuodsey J GSy d sbey uoneuqieo 4 Swen ejdues e 3 eo poujew yodey uoneiqije punoduo5 orun 60uni goun Joun4 goun goun youn goun sweusil Bu002 Bugg Buoz Buog Buog Bugz Buo Bug qi eidures 0LOZC g ascoa Jepnq eissef 3v jueuunggsu 48usi JouJJeu Asoyesoge Jeusi J oway peyeu6eyu Ajlenueyy Sod IEA uojeg ues 3jueuunagsu eureu ge 265 QuanLab Forms 3 1 User Guide Thermo Scientific A Reports sample Standard Reports Compound Calibration Report Alternate V N V N V N V N V N V 09 98 V 09 98 V 09 98 sejd ASH Jo oDeg 00087 00 0vc 00021 00 09 00 0 00 L 00 L 00 L eBuey xe 00 0c 00 091 00 08 00 0r 00 02 00 8 00 8 00 8 oBue ui juu Bd Iuu Bd Juu Bd Juu Bd Juu Bd Juu Bd juu Bd juu Bd spun junowy V pasenbs y H Joe asuodsay 4 GSY A sBe 4 uoneiqileo E 1888 79 964 L0 Z6 69 IG LLOC tO L J N OL L Quy JIED 0 8 00 t 9r6 L 6660 89v 0 9610 J N Z640 01 e1 asuodsay L6S9E0L 9V0E001 CCVCS6 c80Lv6 68Sr6 9878 6 200096 LVEC86 ealy SI 00 001 00 001 00 001 00 001 00 001 00 001 00 00L 00 001 JUNOWY S GL11ZE8 21205107 8v0 S8l 98 076 96 cVvv 8L7 8l J N 8v 6l
105. F Equal Ignore ng uL NAPHTHALENE D8_ IS ng uL 2 Methylnaphthalene Area Internal Average RF Equal Ignore ng uL NAPHTHALENE D8_ IS ng uL Hexachlorocyclopentadiene SPCC Area Internal Average RF Equal Ignore ng uL ACENAPHTHENE D10 IS ng uL 1 2 4 5 Tetrachlorobenzene Area Internal Average RF Equal Ignore ng uL ACENAPHTHENE D10 IS ng uL 2 4 5 Trichlorophenol Area Internal Average RF Equal Ignore ng uL ACENAPHTHENE D10 IS ng uL 2 4 6 Trichlorophenol CCC Area Internal Average RF Equal Ignore ng uL ACENAPHTHENE D10_ IS ng uL 2 fluorobiphenyl sur Area Internal Average RF Equal Ignore ng uL ACENAPHTHENE D10 IS ng uL Isosafrole APP9 Area Internal Average RF Equal Ignore ng uL ACENAPHTHENE D10 IS ng uL 2 Chloronaphthalene Area Internal Average RF Equal Ignore ng uL ACENAPHTHENE D10_ IS ng uL QuanLab Forms 3 1 User Guide Thermo Scientific A Reports sample Standard Reports Method Report Method name EC25B 8level 322010 a EPAMethod8270B 8level Page number Page 7 of 36 Master method name EPAMethod8270B 8level Current calibration file EC25B 8level 322010 a calx Assay type Robustness lon range calc method Level 4 Inj vol 1 000 Instrument method TargetsSplit Tune Breakdown method DFTPPSplit QAQC Limits Compound LOD LOQ LOR ULOL Carryover N Nitrosodimethylamine 0 500 1 000 1 000 160 000 0 500 Pyridine RCRA 0 500 1 000 1 000 160 000 0 500 2 Picoline 0 500 1 000 1 000 160 000 0 500 N Nitrosomethylethylamine APP9 0 500 1 000 1 00
106. Follow the instructions To browse in a raw data file on page 192 3 Select a sample type from the Sample Type list box for each sample Available OLF sample types Matrix Blank Solvent Blank Unknown Qual Unknown Cal Std Breakdown QC Std For a detailed description of sample types see Specifying Sample Types on page 199 4 For each Cal Std or QC Std sample select a level from the Sample Level list The sample levels are defined in the master method If there are no levels to select from the Sample Level list a user with Supervisor or Manager permissions must edit the method and specify the levels For detailed instructions about defining sample levels see Chapter 4 Using the Method Development Mode 190 QuanLab Forms 3 1 User Guide Thermo Scientific Thermo Scientific 5 Using the Production Mode Working in Batch View In the Vial Position column for the new sample type a vial position In the Injection Volume column for the new sample type a volume The minimum allowed injection volume value is 0 05 pL Optional Type or edit the values for the remaining columns Note This function is not available when Quick Mode is selected To remove samples from the batch Select the samples you want to remove Right click and choose Remove Selected Samples from the shortcut menu or click the remove samples icon I The QuanLab Forms application removes the selected samples from the sample l
107. IS ng uL Bis 2 chloroethyl ether Area Internal Average RF Equal Ignore ng uL 1 4 DICHLOROBENZENE D4 IS ng uL Pentachloroethane Area Internal Average RF Equal Ignore ng uL 1 4 DICHLOROBENZENE D4 IS ng uL 2 chlorophenol Area Internal Average RF Equal Ignore ng uL 1 4 DICHLOROBENZENE D4 IS ng uL 1 3 Dichlorobenzene Area Internal Average RF Equal Ignore ng uL 1 4 DICHLOROBENZENE D4 IS ng uL 1 4 Dichlorobenzene CCC Area Internal Average RF Equal Ignore ng uL 1 4 DICHLOROBENZENE D4 IS ng uL Benzyl alcohol Area Internal Average RF Equal Ignore ng uL 1 4 DICHLOROBENZENE D4 IS ng uL 1 2 Dichlorobenzene Area Internal Average RF Equal Ignore ng uL 1 4 DICHLOROBENZENE D4 IS ng uL 2 methylphenol Area Internal Average RF Equal Ignore ng uL 1 4 DICHLOROBENZENE D4 IS ng uL Bis 2 chloroisopropyl ether Area Internal Average RF Equal Ignore ng uL 1 4 DICHLOROBENZENE D4 IS ng uL N Nitrosopyrrolidine APP9 Area Internal Average RF Equal Ignore ng uL 1 4 DICHLOROBENZENE D4 IS ng uL 3 Methylphenol amp 4 methylphenol Area Internal Linear Equal Ignore ng uL 1 4 DICHLOROBENZENE D4 IS ng uL Acetophenone Area Internal Average RF Equal Ignore ng uL NAPHTHALENE D8_ IS ng uL N Nitroso di N propylamine SPCC Area Internal Average RF Equal Ignore ng uL 1 4 DICHLOROBENZENE D4 IS ng uL o toluidine APP9 Area Internal Average RF Equal Ignore ng uL NAPHTHALENE D8_ IS ng uL Hexachloroethane Area Internal Average RF Equal Ignore ng uL 1 4 DICHLOROBENZENE D4 IS ng
108. Lab Forms application uses the Enable Peak Threshold filter to determine which peaks meet the specified percentage of the largest peak 4 To display a specific number of the largest peaks by height or area select the Only Select Top Peaks check box and choose the number of peaks to display 142 QuanLab Forms 3 1 User Guide Thermo Scientific 4 Using the Method Development Mode Working with Master Methods To choose a library Identity the peaks E 1 Use these libraries Limit library hits Totti Fe verse Search Index 1 In the Use these Libraries box select the libraries you want to search All libraries loaded on your instrument are displayed in the Use these Libraries box 2 To limit the number of hits returned when the system searches a spectrum against the selected libraries set a value in the Limit Library Hits box 3 To specify how to sort the library searches choose a value from the Best Match Method list box 4 To specify confirming ions Handle confirming ions Include confirming iens Number af confirming iong Specify default ian ratio ranges lon coelutior mini 1 025 E Window Lupe Absolute Window X 20 00 d Include compound peak spectrum as reference spectrum 1 To set the number of confirming ions select the Include Confirming Ions check box and set a value in the Number of Confirming Ions box This value is the number of other ions in the spectrum whose ratio is c
109. Layout parameter 188 templates method 141 Theo Conc parameter Surrogate page 129 Theoretical amount parameter 239 Thermo Xcalibur Instrument Setup dialog box 73 Total batch rows parameter 188 320 QuanLab Forms 3 1 User Guide Total response parameter 238 Trace parameter Detection 97 Tune file lifetime parameter 140 U ULOL Linearity limit parameter 121 Units parameter 114 Unknown sample type defined 199 Unknown Qual sample type defined 199 Update confirming ion ratios with this spectrum command 111 Upper Limit parameter 128 Use alternate calibration report format parameter 139 Use an existing raw data file parameter 61 Use as RT Reference parameter 85 Use autosampler parameter 61 Use Method Forge parameter 54 Use the default template parameter 60 Use these libraries parameter 147 user accounts creating 20 User Administration view 20 user roles and permissions 25 user roles defined 25 User Security parameter 40 Username parameter 9 23 V Valley rise parameter 102 Valley S N parameter 102 Vial position parameter 61 View width parameter Detection 96 views Application Configuration 37 Batch 165 Compound Datastore 30 Data Review 200 Development Batch 155 Instrument 151 Local Method 248 Method 53 Project Administration 28 Report View 232 User Administration 20 W Weighting parameter Calibration 114 Method Template Editor 148 Window parameter Thermo Scientific Index W Ac
110. MU SUMENTATION SURVEY 2010 Thermo Fisher Scientific Inc All rights reserved LCquan and TSQ Vantage are trademarks and Xcalibur and TSQ Quantum are registered trademarks of Thermo Fisher Scientific Inc in the United States Windows Excel and Windows Vista are registered trademarks of Microsoft Corporation in the United States and other countries Acrobat Flash and Acrobat Reader are registered trademarks of Adobe Systems Inc in the United States and other countries All other trademarks are the property of Thermo Fisher Scientific Inc and its subsidiaries Thermo Fisher Scientific Inc provides this document to its customers with a product purchase to use in the product operation This document is copyright protected and any reproduction of the whole or any part of this document is strictly prohibited except with the written authorization of Thermo Fisher Scientific Inc The contents of this document are subject to change without notice All technical information in this document is for reference purposes only System configurations and specifications in this document supersede all previous information received by the purchaser Thermo Fisher Scientific Inc makes no representations that this document is complete accurate or error free and assumes no responsibility and will not be liable for any errors omissions damage or loss that might result from any use of this document even if the information in the document is
111. Method name EC25B 8level 322010 a EPAMethod8270B 8level Page number Page 4 of 36 Master method name EPAMethod8270B 8level Current calibration file EC25B 8level 322010 a calx Assay type Robustness lon range calc method Level Inj vol 1 000 Instrument method TargetsSplit Tune Breakdown method DFTPPSplit Compound calibration Compound Response Calibration Curve type Weighting Origin Units ISTD Name ISTD Units N Nitrosodimethylamine Area Internal Average RF Equal Ignore ng uL 1 4 DICHLOROBENZENE D4 IS ng uL Pyridine RCRA Area Internal Average RF Equal Ignore ng uL 1 4 DICHLOROBENZENE D4_ IS ng uL 2 Picoline Area Internal Average RF Equal Ignore ng uL 1 4 DICHLOROBENZENE D4 IS ng uL N Nitrosomethylethylamine APP9 Area Internal Average RF Equal Ignore ng uL 1 4 DICHLOROBENZENE D4 IS ng uL Methyl methanesulfonate Area Internal Average RF Equal Ignore ng uL 1 4 DICHLOROBENZENE D4 IS ng uL 2 fluorophenol sur Area Internal Average RF Equal Ignore ng uL 1 4 DICHLOROBENZENE D4 IS ng uL N Nitrosodiethylamine APP9 Area Internal Average RF Equal Ignore ng uL 1 4 DICHLOROBENZENE D4 IS ng uL Ethyl methanesulfonate Area Internal Average RF Equal Ignore ng uL 1 4 DICHLOROBENZENE D4_ IS ng uL phenol d5 sur Area Internal Average RF Equal Ignore ng uL 1 4 DICHLOROBENZENE D4 IS ng uL Phenol CCC Area Internal Average RF Equal Ignore ng uL 1 4 DICHLOROBENZENE D4 IS ng uL Aniline Area Internal Average RF Equal Ignore ng uL 1 4 DICHLOROBENZENE D4
112. OC T E Wd ZV 2c 9 OLOZ V E Wd ZS S S OLOZ V E Wd r c s OLOZ V E Wd Sc vs v OLOZ V E Wd Z0 Sc v OLOZ V E Wd 6t SS OLOC T E Wd 9c OLOC T E Wd ZV 28 2 OLOZ V E Wd 20 82 27 OLOZ V E Wd 65 85 OLOC T E Wd ZS 6c V OLOZ V E Wd Z9 00 OLOC T E Wd 6r cL OLOZ P E Wd SL 0 ZL OLOZ V E NV 6 LL OLOZ V E WY ZL EL LL OLOZ V E eun ejeq 0LOZvE 1949 89 g0 Z9ruoJelN Jepnq eissef3lWwv jueuunJjsu Jeusi 4jouuJ9u A1oyeloge7 Jeys 4 oway ezoe OLOZTE zzoe OLOZTE LcO OLOZVE 0z0e OLOZTE 610 OLOZTE 8L0 OLOZTE 2loe OLOZTE 9 0 OLOZTE GLOE OLOZTE r oe OLOZTE eLoe OLOZTE ZLOE OLOZTE LLO OLOZVE oLoe OLOZTE 6008 OLOZrE 8008 OLOZrE 2008 OLOZrE 9008 OLOZrE 00 OLOZrE rooe OLOZTE 002 OLOZTE zooe OLOZTE LO0 OLOZTE euieuej yojeg osn 3jueuinasu eureu qe1 25 QuanLab Forms 3 1 User Guide ientific Thermo Sc yuelq jueAos s Yuejg q ul JAY SOd Ul uenO 0O Hw uonoejeq q uuu Ajueeur zz iSAo Au8O O2 einjrej Oel UO DO T n Q01 pueBe 6ed Thermo Scientific sample Standard Reports A Reports SSed 0080 n 6u L00 0 1n 6u L00 0 00070 44 oBeloAV t8 00 6 ge s 1euje IAujeoJo uo z sig Sseg 00S 0 qn 6u OL0 0 qn 6u OL0 0 L00 0 dy eDeJeAy viel 00 v6 ZL 299 Ioueud SSed 0080 n 6u 20070 jn 6u 20070 00070 44 oBeloAv gel 00 62 Lov ejeuojjnseueujeur AUS SSed 0080 1n 6u 20070 nyBu Z00 0 000 0 44 bes ny c8 00 Z0L LZY 6ddV eutue AujeIpo
113. Open instrument method 51 Open method 50 Open Qual Browser 51 Operand 310 Operator 310 Or conditions 310 Origin Calibration 114 Method Template Editor 148 Overwrite 61 Password logon screen 9 user administration 23 Path 61 Peak height Genesis 101 ICIS 105 Thermo Scientific Index P Peak noise factor 104 Peak S N cutoff 101 Percentage 126 Phone Number 23 Polarity Acquisition List 83 Compound datastore 36 Precursor Mass Acquisition List 83 Compound datastore 36 Print Batch Template Editor 185 custom reports 135 standard reports 134 Product Mass Acquisition List 83 Compound datastore 36 QAQC Flags 238 QC1 QCn 119 Qlon 239 Qualitative peak processing template 78 Quan Flags 238 Quan mass 239 Quan peak m z 238 Quan peak response 238 Quan peak RT 239 Quick mode 188 R 2 threshold 122 Ranges Detection 98 Raw filename 61 Recent Files master methods 51 Reference compound 85 Remove user 24 Report concentration 139 Report Name Batch Template Editor 185 custom reports 135 standard reports 134 Report noise as 102 Report Title standard reports 134 Response 239 Response via Calibration 114 Method Template Editor 148 Retention Time 239 RMS 106 Role 23 RT Acquisition List 83 Calibration 114 Calibration levels 116 Calibration page 122 QuanLab Forms 3 1 User Guide 317 Index P Compound datastore 36 Identification 85 ISTD page 126 Limits page 120 Matrix Blank page 125 QC Check page 123 QC levels page
114. Page number Page 12 of 36 Master method name EPAMethod8270B 8level Current calibration file EC25B 8level 322010 a calx Assay type Robustness lon range calc method Level 4 Inj vol 1 000 Instrument method TargetsSplit Tune Breakdown method DFTPPSplit QAQC Calibration Compound Max RSD 96 Min RF R 2 threshold Max amt diff 96 N Nitrosodimethylamine 20 00 0 00 0 990 20 000 Pyridine RCRA 20 00 0 00 0 990 20 000 2 Picoline 20 00 0 00 0 990 20 000 N Nitrosomethylethylamine APP9 20 00 0 00 0 990 20 000 Methyl methanesulfonate 20 00 0 00 0 990 20 000 2 fluorophenol sur 20 00 0 00 0 990 20 000 N Nitrosodiethylamine APP9 20 00 0 00 0 990 20 000 Ethyl methanesulfonate 20 00 0 00 0 990 20 000 phenol d5 sur 20 00 0 00 0 990 20 000 Phenol CCC 20 00 0 80 0 990 20 000 Aniline 20 00 0 00 0 990 20 000 Bis 2 chloroethyl ether 20 00 0 70 0 990 20 000 Pentachloroethane 20 00 0 00 0 990 20 000 2 chlorophenol 20 00 0 80 0 990 20 000 1 3 Dichlorobenzene 20 00 0 00 0 990 20 000 1 4 Dichlorobenzene CCC 20 00 0 00 0 990 20 000 Benzyl alcohol 20 00 0 00 0 990 20 000 1 2 Dichlorobenzene 20 00 0 00 0 990 20 000 2 methylphenol 20 00 0 70 0 990 20 000 Bis 2 chloroisopropyl ether 20 00 0 00 0 990 20 000 N Nitrosopyrrolidine APP9 20 00 0 00 0 990 20 000 3 Methylphenol amp 4 methylphenol 20 00 0 60 0 990 20 000 Acetophenone 20 00 0 01 0 990 20 000 N Nitroso di N propylamine SPCC 20 00 0 50 0 990 20 000 o toluidine APP9 20 00 0 00 0 990 20 000 Hexachloroeth
115. Report Confirmation Report Confirmation Report 2 Internal Standard Report lon Ratio Failure Report Manual Integration Report Method Report OC Standard Report Qualitative Peak Report Qualitative Summary Report Quantitation Report Quantitation Report 2 Solvent Blank Report Surrogate Recovery Report _ Undo changes Displays all available standard reports Displays all available custom reports All reports listed in the Installed Reports pane are potentially available for this application but are not selected for the Method Development or Production modes Displayed reports All reports listed in the Displayed Reports pane are selected for the Method Development and Production modes By default the application displays all reports gt gt Moves all reports from the Installed Reports list to the Displayed Reports list gt Moves the selected reports from the Installed Reports list to the Displayed Reports list lt Moves the selected reports from the Displayed Reports list to the Installed Reports list 44 QuanLab Forms 3 1 User Guide Thermo Scientific 3 Using the Configuration Mode Application Configuration Table 10 Standard Reports parameters Sheet 2 of 2 Parameter Description Moves all reports from the Displayed Reports list to the Installed Reports list Import Opens a browser where you can choose a report file to add to the Installed Reports list Undo changes Returns the report selections
116. Report options parameters table Thermo Scientific QuanLab Forms 3 1 User Guide 137 4 Using the Method Development Mode Working with Master Methods e To correct surrogates Surrogate Correchon Option Correct surrogates Select the Correct Surrogates check box The QuanLab Forms application applies the conversion factor specified in the sample row in the batch to the sample s calculated concentrations for surrogates as the conversion factor is applied to target compounds To track the use of the tune file Tune Time Tracking Options Enable tune time tracking Tune file lifetime Hrs Select the Enable Tune Time Tracking check box This option tracks the number of hours between the last instrument tune and each sample acquisition Click the Tune File Lifetime spin box and set the number of hours you want to allow between the last instrument tune and a sample acquisition Any sample acquired outside this maximum allowable time is flagged on the Batch report Figure 35 Report Options Quan Limits Flags Quan Flag Options Surrogate Correction Option Report concentration Alias ag values below LOD Correct surrogates Decimal pl to be reported Show chromatogram on Quantitation Report Display valid compounds only g values below LOG s above LOR Tune Time Tracking Options Enable tune time tracking ez above ULOL User Interface Options Use alternate calibration re
117. Reports Z Hodey uoneyueno Thermo Scientific QuanLab Forms 3 1 User Guide 302 A Reports sample Standard Reports Solvent Blank Report Solvent Blank Report Lab name Thermo Fisher Laboratory Page 1 of 3 Instrument ThermoFisher Instrument Method EPAMethod8270B 8level 3122010 b EPAMethod8270B 8level User AMER jessie butler EPAMethod8270B 8level Batch EPAMethod8270B 8level 3122010 b Cali File EC25B 8level 322010 a EPAMethod8270B 8level 3122010 b calx Sample ID Filename Sample Name File Date Comment blk 3122010_b002 3 12 2010 7 11 20 PM Internal Standards RT Qlon Response Method Upper Limit 1 4 DICHLOROBENZENE DA IS 5 57 152 00 None NAPHTHALENE D8_ IS 7 05 136 00 None ACENAPHTHENE D10_ IS 9 06 164 00 None PHENANTHRENE_D10 10 75 188 00 None CHRYSENE D12_ IS 13 75 240 00 None PERYLENE D12_ IS 15 58 264 00 None Surrogates RT Qlon Response Method Upper Limit phenol d5 sur 5 10 99 00 None nitrobenzene d5 sur 6 20 82 00 None 2 4 6 tribromophenol sur 9 95 330 00 None p terphenyl d14 sur 12 54 244 00 None Target Compounds RT Qlon Response Method Upper Limit Pyridine RCRA 2 57 79 00 None N Nitrosomethylethylamine_APP9 3 47 88 00 None Methyl_methanesulfonate 4 01 80 00 None 2 fluorophenol sur 4 01 112 00 None N Nitrosodiethylamine_APP9 4 47 102 00 None Ethyl_methanesulfonate 4 58 79 00 None Phenol CCC 5 13 94 00 None 2 chlorophenol 5 21 128 00 None 1 3 Dichlorobenzene 5 59 146 00 None 1 4 Dichlorobenzene CCC
118. Reports parameter standard 44 installing NIST and QED libraries 10 QuanLab Forms 8 Instrument method parameter General page 78 Method Forge 61 Instrument Name parameter 41 Instrument view 151 instruments supported vii Ion Overlay page 221 Ion Overlay page Peak detection settings 221 Ion range calc method parameter 78 Ionization parameter Acquisition List 82 Compound datastore 35 ISTD matching min parameter 149 ISTD page Master Method View 126 ISTD parameter 114 IT Administrator role 25 314 QuanLab Forms 3 1 User Guide L Lab name parameter 77 Laboratory Name parameter 41 Lens parameter Acquisition List 83 Compound datastore 36 Level parameter 119 Limit library hits parameter 147 Limit the retention time range parameter 147 Limits page Master Method View 120 Load Compound Datastore command 31 Local Method view 248 LOD Detection limit parameter 120 Log Off command 14 logging on to QuanLab Forms 8 Login parameter 9 logon screen 9 LOQ Quantitation limit parameter 120 LOR Reporting limit parameter 121 m z parameter Detection 98 Manager role 25 Manual Flags parameter 238 Manual injection parameter 61 Master Method View Acquisition List page 80 Blank page 125 Breakdown page 124 Calibration Levels page 115 Calibration page 114 Compounds page 80 Detection page 85 General page 72 Groups page 130 Identification page 84 ISTD page 126 Limits page 120 QAQC page 120 QAQC page Calibrati
119. S urfogate Recover REPOM iu eo Tae dde arid edam bd Seek ss 304 Appendix B Using Copy Down and Fill Down 305 Example ll so ad oo natat tpud muda dt up dre nue i oed issue 307 AMID ea el 307 Appendix C Using Filter Criteria 0 ccc cece eee nennen nn 309 Pricer iter rien arena rare sent 310 II Em 311 QuanLab Forms 3 1 User Guide iii pP Preface The QuanLab Forms 3 1 application is next in the series of Thermo Scientific GC MS analytical software Contents e Related Documentation Special Notices System Requirements Contacting Us To suggest changes to documentation or to Help Complete a brief survey about this document by clicking the link below Thank you in advance for your help SURVEY Related Documentation The QuanLab Forms documentation includes Help that you can access from the application and also includes the QuanLab Forms User Guide and three quick reference guides as PDF files that you can access from the Start menu To view the QuanLab Forms user guide or quick reference guides Go to Start gt All Programs gt Thermo QuanLab Forms 3 1 gt Manuals and choose one of the following documents QnuanLab Forms User Guide QuanLab Forms Administrator Quick Reference Guide QuanLab Forms Production Quick Reference Guide QuanLab Forms Data Review Quick Reference Guide Thermo Scientific QuanLab Forms 3 1 User Guide V Prefac
120. SD 9 7152 Average RF 1 74213 RSD 10 9084 0 75 u 164 B J u u s J o 1 0 70 15 1 18 a 0 654 g a n 14 T L O vo o JU 0 60 34 m 16 m u 0 55 12 8 Ja J 144 0 50 1 1j 1 pe p pia S 8 09 s 0 40 ucc L 1 S 0 35 S 5s 4 S J 8 0 30 gg 06 j er 054 0 6 0 20 24 0 15 J 044 034 J 0 10 0 24 0 24 0 05 0 1 1 0 00 ee lir eee 0 50 100 150 200 0 50 100 150 200 0 50 100 150 200 ng uL ng uL ng uL N Nitrosomethylethylamine APPS Methyl methanesulfonate 2 fluorophenol sur Average RF 0 73259 RSD 6 9090 Average RF 0 43292 RSD 17 0844 Average RF 1 43598 RSD 5 6978 a la 0 75 0 70 u 0 65 0 60 0 55 0 50 8 8 8 0 45 8 e u u 0 40 c c amp 0 35 amp amp o o 2 a 0 30 a a 0 25 0 20 0 15 0 10 0 05 0 00 0 50 100 150 200 ng uL N Nitrosodiethylamine APPS Ethyl methanesulfonate phenol d5 sur Average RF 0 72094 RSD 10 8937 Average RF 1 09666 RSD 10 0240 Average RF 1 95705 RSD 2 9812 Response Factor Response Factor ng uL Phenol CCC Aniline Bis 2 chloroethyl ether Average RF 2 16082 RSD 7 7879 Average RF 2 74670 RSD 4 8229 Average RF 1 47904 RSD 7 9864 E a a a o o o m m m u u u 2 c amp amp amp 7 7 o o x x 0 50 100 150 200 ng uL Thermo Scientific QuanLab Forms 3 1 User Guide 271 A Reports sample Standard Reports High Densi
121. Thermo Scientific Thermo Scientific 5 Using the Production Mode Working in Report View Table 62 High Density 1 and High Density 1 Long Report Active View values Column Description m z Mass to charge ratio for the quan peak Total Response The sum of all Quan Peak Response values for the compound Quan Peak Response Response of the quan peak Quan Peak RT Retention time for the quan peak T Amount Theoretical amount of the compound Reports N A when not applicable Conc Calculated injected amount Table 63 High Density 2 and High Density 2 Long Report Active View values Column m z Total Response Quan Peak Response Quan Peak RT T Amount Conc Confirming 1 Mass Confirming 1 Response Confirming 1 Manual Flag Confirming 1 Ion Ratio Flag Confirming 1 Ion Ratio Confirming 1 Range Description Mass to charge ratio for the quan peak Sum of all Quan Peak Response values for the compound Response of the quan peak Retention time for the quan peak Theoretical amount of the compound Reports N A when not applicable Calculated injected amount Mass of the confirming peak Response of the confirming peak Indicates a manually integrated confirming peak Indicates that the ion ratio is out of range Actual ratio of the confirming ion response to the quan ion response Acceptable range for the confirming ion Table 64 High Density 3 and High Density 3 Long Report Active View values Column m
122. User Guide Thermo Scientific Thermo Scientific 4 Using the Method Development Mode Table 12 Method Development navigation pane functions Sheet 2 of 2 Function Export SRM data Recent Files Instrument View New instrument method Open instrument method Development Batch Select batch location New sample list Open Qual Browser Description Writes the selected reaction monitoring SRM table to the following file NThermoNQuanLab FormsMMethodsNzethodname xm You can use the data in this file in the instrument method editor when you open the TSQ 2 1 application This command is available only when you have selected Enable Compound Datastore on the General page of the Application Configuration view See Application Configuration on page 37 Displays recently saved master methods See Working with Instrument Methods on page 151 Opens the Instrument View where you can specify instrument settings for your configured instruments If the instrument you want to use is not configured close the QuanLab Forms application configure the instrument and then reopen the QuanLab Forms application You cannot configure an instrument while the QuanLab Forms application is running Opens a browser where you can choose an instrument method to open See Working with Development Batches on page 155 Specifies a location to store temporary development batch raw data files Removes acquired samples from your
123. a New Dates essc ea ER EX Ea teeta teres he 165 Patine a Batch ice kine Ege sete Ee a Sense mr Ode d ed 170 bobo DA deren des Arnis ant uie a acuta rS Dalee t edite 176 Observing the Real time Display 177 Usine a batch Templie ac vatem turo eee ees passt uisu tope 180 Creatine a Batch Using the Batch Wizard 186 Specityine Sample Dyp suss eec idet a3 rios dae bolster delete eund t 199 Working qn Data Reviews quce epe xot bb Qd Ed 200 Data Review P anes wer ate E ud Sed Rica 200 Quan Mode nee ote D paie edP e SUME Bin Bee Areata eg eee 207 ual NO oiu ictor dio uti bs ea foc blue LL apu dde 222 Working In ReDOBE VIEW barts eere PR o eR T pe bes 232 Displaying the Report View Page 232 Displaying the Active View Page uu uz omiies vids ear rtr ate 236 Working in the Local Method View 248 RGDONS ai nee 251 Speeilyins Reporisru unse Pad E teed as heat he teed bageee cant 251 Standard REPO oan i i et br EI petendo giao a Snap abdo Wee axe 252 Custom Reports ars ts audita Ute ce m Cox ut Ex aio oe ace Gesa 253 Report ags voe oran e ene dre bite QO iy dur cs 254 Sample Standard RepOris ekg tanh ancha ea a 256 batch Reports ee uo eed ed uber ded ae An UE 257 Blank Deporte OPES eh poe ee ee eee issus 258 Breakdos di Report s u4s6n ececeeceudeasnd De AI DU PASA ies 259 Calibration ReDOPL er iar ce nter ser FURY au edd d
124. a single compound to the datastore click the Add Compound icon or right click the compounds list and choose Add Compound from the shortcut menu A new empty compound row is added to the bottom of the compounds table 2 Click the first table cell and enter the required Compound Name parameter 3 Optional Enter values for the Category Ionization or Chemical Formula columns 4 To add a transition to the compound do the following a Select the compound b Click the Add Transition Information icon Ex Transition Information from the shortcut menu A new empty transition row is added to the compound A transition includes quantitative values for the compound Each compound requires at least one transition 32 QuanLab Forms 3 1 User Guide Thermo Scientific 3 Using the Configuration Mode Compound Datastore 5 Enter all required parameters For a list of required and optional parameters see the list of Compound Datastore parameters on page 35 Tip You cannot add another new compound or save the compound datastore until you enter all required transition parameters or remove the transition from the compound To remove a transition right click the row and choose Cancel To save the new datastore click Save Compound Datastore in the Compound Datastore task pane To save a datastore Click Save Compound Datastore in the Compound Datastore task pane The database is stored as Thermo QuanLa
125. aexrL6a J0je1edo 440 e nuuis poujejy boy gea Wd S z v 0L0 r 9 oujeu Kessy sey je LYWodes umopyeaig s jeo eyepdn 1se eni poujeyw uend iswesed Beju SW 301 QuanLab Forms 3 1 User Guide ientific Thermo Sc yuejq lu A oS s 5 yue g 2q ywl idy SOd SHUI UENHO H u uonoejeq q qu ue ul Je o KUJe29 29 eJnjiej ogeJ uo OO T f dO 1 pueBe Bel INdvv c v OLOC Vc 9 ysoy eo L JO obed usta pud ry a oO Ob of JE oF oS of os op ost BOSE w Au S u pn ara Ea Ea ua da Ea pa i EIE aps EE S rt Btr ZStr feo Str 0208 E li m L osse She 00 02 00 0L VL EV 00 09L 00 0 L 00 09 00 00L 00 vV9L x 00 00L 00 v9L OOL iddn N oned ii Zea eg Cun Soe 2 Z L Jem PSSLELLE dsoy 00 791 uo 361 WV 9 2 6 8007 7217 boy ZI A e ge 00 0 ipM eye xat gg6 UEDS S864 IM ad cem 00707 u ouoo os OL p eueujudeueoy O L 9 Zne eg tum Se 2 ZS L Zueos Dim pud OG L char oer JD Le 96 Sce DD oe Ila Berais osgu prs 00 07 00 0 ell 00 80L 00 00L 00 9 L eo L HEN dede ogey Me Zena Ney Hum CS CCC L ueoSs ELLEZESS dses 009 uo 161 WV 9 2 6 8007 7217 boy ZI A e 4 qe1 az 00 0 4 eyeg RR 5 ose Zue s 96 G IM aa cm 00 0f u ouoO as gp euejeuiudeN a Oe SEL 0 Tee Sew tum c SIoseL Sumo sample Standard Reports A
126. age 30 The application enables the Export SRM Data command in the Method Development mode See Exporting SRM Data on page 150 To specify a default laboratory name instrument name and mass precision 1 In the Defaults area type the name of your laboratory in the Lab Name box When you create a method this default laboratory name is used for the Laboratory Name value on the General page of the Master Method View This laboratory name is also used in the headings of reports Note This default laboratory name is not applied to previously created methods By default the laboratory name is ThermoFisher Laboratory 2 In the Defaults area type the name of your instrument in the Instrument Name box When you create a batch this default instrument name is used for the Instrument Name value This instrument name is also used in the headings of reports Note This default instrument name is not applied to previously created batches By default the instrument name is T hermoFisher Instrument 3 In the Defaults area in the Display Mass Precision box set the mass precision decimal places value to an integer from 0 through 5 The default mass precision is 2 The QuanLab Forms application uses this mass precision value in the following locations Reports Confirmation report data spectra library spectra quan ion display and qual ion display High Density reports m z values on Ratio Failure Repo
127. ak 198 442 Base peak 442 A Reports sample Standard Reports Page 35 of 36 Page 36 of 36 QuanLab Forms 3 1 User Guide 297 A Reports sample Standard Reports QC Standard Report Lab name Thermo Fisher Laboratory Instrument Thermo Scientific Instrument User AMER jim edwards Batch fs int 5212008 a Row Sample ID Filename 6 qc std 50 ng uL qc std 50 Compound Type Daily RF Pentachloroethane L 0 508 1 3 Dichlorobenzene L 1 604 1 4 Dichlorobenzene L 1 639 1 2 Dichlorobenzene L 1 529 Hexachloroethane L 0 520 Nitrobenzene d5 L 0 263 1 2 4 Trichlorobenzene L 0 336 Hexachloropropene L 0 192 Hexachlorobutadiene L 0 152 1 2 4 5 Tetrachlorobenzene L 0 579 Hexachlorocyclopentadiene L 0 292 2 Fluorobiphenyl L 1 367 2 Chloronaphthalene L 1 739 Pentachlorobenzene L 0 428 Hexachlorobenzene L 0 198 p Terphenyl d14 L 0 968 Internal standard summary Compound 1 4 Dichlorobenzene d4 Naphthalene d8 Acenaphthene d10 Phenanthrene d10 Chrysene d12 Perylene d12 1 4 Dichlorobenzene d4 Naphthalene d8 Acenaphthene d10 Phenanthrene d10 Chrysene d12 Perylene d12 298 QuanLab Forms 3 1 User Guide QC Standard Report Sample Name Mean RF MinRF RF D MaxRF D 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 Std Response 14404699 54661104 29970209 56249845 31711250 27504889 Std RT 4 45 5 96 7 96 9 60 12 53 13 99 Methods Cali F
128. ak and the Stepoff value is 5 the QuanLab Forms application ignores the first 5 scans to the left of the peak and applies the averaging and subtraction to the 6th 7th and 8th scans to the left of the peak QuanLab Forms 3 1 User Guide 15 4 Using the Method Development Mode Working with Master Methods To specify a chromatogram reference sample 1 Click Set Chromatogram Reference Sample and select External from the list 2 Click Select File The Open Chromatograph Reference Sample dialog box opens Open Chromatograph Reference Sample E BN Project cal std 5 i Subproject ewell i level levels Select a reference sample fram the right panel and click Dpen Note If you are using a QuanLab Forms 2 5 method you will not see any reference samples here You must first create and save a batch using the QuanLab Forms 2 5 method 3 Select a project from the list of projects 4 Select a subproject from the list of subprojects 5 Select a batch from the list of batches The QuanLab Forms application displays only batches that were created using the same master method as the current batch 6 Select a sample from the list of processed samples The QuanLab Forms application displays all the processed samples in the selected batch To use a sample as a reference sample it must have been acquired and processed with the current master method 7 Click Open The selected sample is displayed as the chromatogram reference s
129. ak resolution threshold Options are RMS or Peak to Peak Thermo Scientific 4 Using the Method Development Mode Working with Master Methods Figure 18 Detect page for High ICIS Quan peak Confirming peak 1 465 30 gt 419 76 a 455 30 gt 420 39 093 D 23 g m 80 0 54 70 60 3 50 40 30 20 10 0 2 0 4 0 6 0 2 0 4 0 6 RT min J RTimin Times Signal Detect j Signal Detect Ratios Sensitivity un Iris F Sees High ICIS Detection method Detection method Smoothing Relative Intensity b m to Relative Intensity Ra m Smoothing Area noise factor Area noise Factor Peak noe factor L L es S ae wn A r ae wr sha P eg E na ze ta chor rear hare ae Baseline window Baseline window I DES I ao Constrain peak width E Constrain peak width Peak height z 5 0 SE Peak height 3 S T ailing Factor 2 DU S Talling Factor 2 00 Min peak height 5 M 3 0 Min peak height 5 M 3 0 f Note method Inicas Nose method Incas Min peak width 3 Min peak width Multiplet resolution 10 E Multiplet resolution Area tail extension 5B Area tail extension Area scan window WORMS RMS Area scan window Thermo Scientific QuanLab Forms 3 1 User Guide 103 4 Using the Method Development Mode Working with Master Methods Table 21 Detect parameters for High ICIS Sheet 1 of 3 Parameter Sensi
130. aling after a zoom operation Peak detection settings Opens the Peak Detection Settings dialog box for the selected compound See Peak Detection Settings on page 215 214 QuanLab Forms 3 1 User Guide Thermo Scientific 5 Using the Production Mode Working in Data Review Peak Detection Settings Use the Peak Detection Settings dialog box to adjust detection settings that were specified in the method Peak detection settings 2 Propyn 1 amine N methyl DuanPeakl Quan peak Confirming peak 1 Confirming p e o ug c gc k Go G tc C m e oc GC GC m l m m c em c cm Lr em rl Relative Intensity iho Las tn o o oc o o Relative Intensity tas E i o o co Relative Intensity ca Ln OQ o co 3 80 3 91 c 4 0 4 2 l 4 2 l F 4 2 RT min RT min RT min Times Signal Detect Signal Detect Ratios Signal Detect Ratios Window sec 23 00 1 Filter Filter e Trace Mass range Trace Mass ranae Viens width min For a detailed description of all peak detection settings see Detection on page 85 Qualification Pane The Qualification pane displays the compound selected in the Quantification data pane and Compounds pane The Qualification pane consists of five pages Calibration Curve Spectra Confirming Ions on Overlay Thermo Scientific QuanLab Forms 3 1 User Guide 215 5 Using the Production Mode Working in Data Review
131. alues 1 Select the cell whose value you want to copy to all cells below it Observe that this cell is selected Vial position Vial position 2 Right click and choose Copy Down from the shortcut menu selected Not selected The value is copied to all rows below the selected row To use Copy Down or Fill Down for a range of samples 1 To select a range of sample values do one of the following Drag your cursor to select a contiguous group of sample values Or Hold down the SHIFT key to select a contiguous group of sample values 2 Right click and choose the appropriate command from the shortcut menu The column values are copied or entered sequentially starting with the value in the first selected row and ending with the last selected row Filename Sample ID Sample n Filename Sample S ample Sample 01 samples S ample1Uz Samples Samplel U3 Add samol S ample1 04 alius Sample Insert sample Insert copy sample Submit selected samples Submit batch 306 QuanLab Forms 3 1 User Guide Thermo Scientific B Using Copy Down and Fill Down Example 1 You can repeatedly use the Fill Down command to create multiple sequences Vial position Example 2 The QuanLab Forms application knows the number of vial positions configured in your autosampler and numbers the positions accordingly Vial position Thermo Scientific QuanLab Forms 3 1 User Guide 307 o NM Using Filter Criteria Th
132. ameter 60 Select a report parameter 237 Select batch location parameter 51 Select Compound Datastore dialog box 38 Select Compounds from CDS parameter 68 Select Compounds to Add dialog box 68 Sensitivity parameter Genesis 100 QuanLab Forms 3 1 User Guide 319 Index T ICIS 104 sensitivity parameter 147 Separate ion overlay display parameter 139 Set Chromatogram Reference Sample parameter 76 Set chromatogram reference sample parameter 78 Set Reference sample parameter 79 Set this mass as a new quan peak command 112 Set this mass as quan mass command 111 Shade row when sample is outside of evaluation criteria parameter 139 Show chromatogram on Quantitation Report parameter 139 Showing parameter 237 Smoothing parameter Genesis 100 ICIS 104 Solvent Blank page Master Method View 128 Solvent sample type defined 199 Specify default ion ratio ranges parameter 147 Spectra page 217 Spectra page Peak detection settings 217 Spectrum page Master Method View 107 SRM data exporting 150 standard reports listed 4 Standard type parameter 114 starting QuanLab Forms 8 Starting vial number parameter 188 Status indicators 202 Status parameter 238 Stepoff value parameter 78 Supervisor role 26 supported file types defined 2 supported software and hardware vii Surrogate page Master Method View 129 system requirements vii T Tailing factor parameter Genesis 101 ICIS 105 Technician role 26 Technology selection parameter 40 Template
133. ample ID Vial Position and Sample Level columns You can use the Copy Down command for the Sample Type Vial Position Injection Volume Conv Factor and Sample Level columns Follow these procedures To automatically enter sequential column values To automatically copy column values To use Copy Down or Fill Down for a range of samples 4 To automatically enter sequential column values 1 Enter a value for the first row of the fill down sequence This does not have to be the first sample row You can begin the fill down procedure from any row in the sequence 2 Select the cell whose value is the first in the fill down sequence Observe that this cell is selected Vial position Vial position selected Not selected You can repeatedly use the Fill Down command to create multiple sequences See Example 1 on page 307 3 Right click and choose Fill Down from the shortcut menu The application enters sequential column values starting with the value in the selected row and ending with the last row in the column Thermo Scientific QuanLab Forms 3 1 User Guide 305 B Using Copy Down and Fill Down Note If you use the Fill Down command for the Vial Position column and you have an autosampler configured the QuanLab Forms application knows the number of vial positions configured in your autosampler and numbers the positions accordingly See Example 2 on page 307 To automatically copy column v
134. ample in the Master Method View Tip To clear the reference sample from the master method click Set Chromatogram Reference Sample and select None from the list 16 QuanLab Forms 3 1 User Guide Thermo Scientific Figure 11 General page Calibration file last used Compounds Lab name Assay type Injection volume lon range calc method Instrument method Breakdown method Qualitative peak pr Background subtraction range option Humber of scans to subtract Stepoff value Default 4 Using the Method Development Mode Working with Master Methods ThermaFisher Laboratory ws dall rane 3 Manual vM ra E use e sample r M ntes Table 14 General parameters Sheet 1 of 3 Parameter Description Lab name The laboratory name to be displayed on the top of each printed saved or exported report Default ThermoFisher Laboratory To specify this default laboratory name see Specifying the General Configuration on page 37 Assay type The name for the analysis type to be targeted by the method The assay type associates the method with the analysis of a compound or specific class of compounds for example an assay type of PAH might be used for the analysis of Polynuclear Aromatic Hydrocarbons The QuanLab Forms application uses this assay type in the batch template Thermo Scientific QuanLab Forms 3
135. anLab Forms application flags the calculated values for target compounds that exceed these limits Figure 30 Solvent Blank page General 7 Compounds OE Groups Reports Method Compound TET pper Limit INE 1 51 Methylene Chloride Mane hal 2 14 44 Arsine All lon RT 10 3 493 Phenol 3 methyl QuanlonRT v 20 Table 33 Solvent Blank parameters Parameter Description RT Retention time The time after injection at which the compound elutes The total time that the compound is retained on the GC column Compound The compound name Method The evaluation process to use as a response for the quan ion only Quan Ion RT or a summed response for the quan ion and any confirming ions All Ion RT To deactivate the solvent blank test for a specific compound select None Upper Limit Specifies an upper limit for each compound in the sample if an evaluation process is selected These values are not concentrations they are raw response values Shortcut menu Copy down Copies the selected column value to all rows in that column For detailed instructions about using the Copy Down command see Appendix B Using Copy Down and Fill Down Display retention time Displays or hides the RT column in the compound list column Delete compound from Removes the selected compound from the current master method method 128 QuanLab Forms 3 1 User Guide Thermo Scientific Thermo Scientific 4 Using t
136. and QED libraries To install the NIST library 1 Launch the XInstall executable file 2 Click the NIST button The NIST 08 MS Search and AMDIS Setup wizard opens 3 Follow the instructions in the setup wizard 4 When the wizard prompts you to select a program folder select C Thermo 4 To install the QED library 1 On your desktop double click the Xcalibur icon Em The Thermo Xcalibur Roadmap opens Thermo Xcalibur Roadmap Sele File Actions View Tools GoTo Help j Status Acquisition Queue E Run Manager o c Waiting For Devices Sequence Sample Mame Working Un Position Raw File o Inst Method Accela AS i M Za baih als ra ii E B For Help press Fl mm 10 21 2009 3 33 PM E 10 QuanLab Forms 3 1 User Guide Thermo Scientific 2 Getting Started Installing the QED and NIST Libraries 2 Select Tools Library Manager The Thermo Library Manager dialog box opens The NIST library is displayed in the NIST Libraries list Thermo Library Manager Manage libraries Convert Libraries MIST libraries NIST Add 3 Click Add The Add Library dialog box opens Add Library Source EAThermosQED NIST Library Acton Copy the library to the local computer Link to the library from either a remote location or computer 4 Click Browse and locate your QED library in the C Thermo folder 5 Click OK The Xcalibur application reports that it
137. andard the application no longer uses the data files calibration point for the calibration and removes it from the graphical view of the calibration curve displayed in the Qualification pane It is no longer part of the result set Method lib cal test Instrument ThermoFisher Instrument Compounds mE Statue Flags Filename uw gt Fluarabiphenul BEELGESEETML G qessd SnoAL MM Acenaphthene dt Sample type Sample level Sample ID F cal std 100 Cal Std cal std 100 ng MB Chrysene d12 TU ee ne M8 Hexachlorobenzene level4 leve Jt ni W Hexachlorobutadiene p uen level 2 10ng uL ma Hexachloracyclopentadi 9 ee eem RITE Kisakikalasa d8 Compound flags Compound Flags Compounds Ta 2 Fluorobiphernyl ia Acenaphthene d 0 E Chrysene d12 H Hexachlorobenzene When are flags displayed The QuanLab Forms application displays compound flags for any of the following conditions When a compound has violated or is activated by any of the values set in the method See Editing the QAQC Page on page 120 For compounds that are not found in Cal Std QC Std and Surrogate sample types For compounds that are outside the specified ion ratio range For compounds that are not found These criteria do not apply to Matrix Blank sample types when the compound is an internal standard 208 QuanLab Forms 3 1 User Guide Thermo Scientific 5 Using the Production Mode Worki
138. ane 20 00 0 30 0 990 20 000 nitrobenzene d5 sur 20 00 0 00 0 990 20 000 Nitrobenzene 20 00 0 20 0 990 20 000 N Nitrosopiperidine 20 00 0 00 0 990 20 000 Isophorone 20 00 0 40 0 990 20 000 2 Nitrophenol CCC 20 00 0 10 0 990 20 000 2 4 Dimethylphenol 20 00 0 20 0 990 20 000 Bis 2 chloroethoxy methane 20 00 0 30 0 990 20 000 2 4 Dichlorophenol CCC 20 00 0 20 0 990 20 000 1 2 4 Trichlorobenzene 20 00 0 00 0 990 20 000 Naphthalene 20 00 0 70 0 990 20 000 p Chloroaniline 20 00 0 01 0 990 20 000 2 6 Dichlorophenol 20 00 0 00 0 990 20 000 Hexachloropropene APP9 20 00 0 00 0 990 20 000 Hexachlorobutadiene CCC 20 00 0 01 0 990 20 000 N Nitroso di N butylamine 20 00 0 00 0 990 20 000 4 Chloro 3 methylphenol CCC 20 00 0 20 0 990 20 000 Safrole APP9 20 00 0 00 0 990 20 000 2 Methylnaphthalene 20 00 0 40 0 990 20 000 Hexachlorocyclopentadiene SPCC 20 00 0 05 0 990 20 000 1 2 4 5 Tetrachlorobenzene 20 00 0 01 0 990 20 000 2 4 5 Trichlorophenol 20 00 0 20 0 990 20 000 2 4 6 Trichlorophenol CCC 20 00 0 20 0 990 20 000 2 fluorobiphenyl sur 20 00 0 00 0 990 20 000 Isosafrole APP9 20 00 0 00 0 990 20 000 2 Chloronaphthalene 20 00 0 80 0 990 20 000 288 QuanLab Forms 3 1 User Guide Thermo Scientific A Reports sample Standard Reports Method Report Method name EC25B_8level_322010_a_EPAMethod8270B_8level Page number Page 15 of 36 Master method name EPAMethod8270B 8level Current calibration file EC25B 8level 322010 a calx Assay type Robustness
139. anual Integration Settings from the shortcut menu Initially the method and manual integration settings that are stored for a compound and file are identical and when you select one mode it does not affect the saved result set However when manual data are available the chromatogram plots and the result set update as you switch between method and manual modes As you switch between modes the changes are reflected in each pane The generated reports for this data identify the manual modifications To change the displayed information for detected peaks Right click the quantification chromatogram plot and pause the cursor over Peak Labels Choose to display labels for the peak retention time peak height peak area or signal to noise The label types in the list are selected for displayed labels and cleared for labels that are not displayed To remove a label select the label type again and clear it Label settings are globally applied to quan peaks confirming peaks and internal standard peaks Note The labels do not always update on all peak displays To update all labels select a different compound and then reselect the compound whose labels you changed To modify the peak detection settings Right click the chromatogram view and choose Peak Detection Settings from the shortcut menu The Peak Detection Setting dialog box opens This dialog box contains the detection settings defined in the method 2
140. ata from all calibration files to the current calibration file Available only after you use Extend Calibrations to append calibration data from another calibration file Extend Calibrations Adds calibration data from the current batch to the selected calibration file Compound Groups Displays all available groups defined in the Groups page of the Master Method View See Editing the Groups Page on page 130 Included Compounds Displays all available compounds that you can identify in the samples Compounds marked as Active are identified in the batch samples Back Returns you to the Batch Specification page where you can enter a sample ID sample name or comment You can also add or remove samples from the sample list or edit the column values for the samples See Specifying a Batch on page 189 Next Opens the Finish page where you can change the name of the batch or save the batch to the Batch View See Submitting the Batch on page 194 Cancel Immediately exits the Batch Wizard and does not save the batch There is no confirming message 198 QuanLab Forms 3 1 User Guide Thermo Scientific Specifying Sample Types 5 Using the Production Mode Working in Batch View The QuanLab Forms application uses the following sample types in all sample definitions and reports To view example standard reports specific to each sample type see Appendix A Reports Table 48 Sample type definitions Sample type Matrix Blank
141. ate The Method Template Editor opens Beginning with Step 3 follow the instructions To create a method template 9310 41 page 1 Il QuanLab Forms 3 1 User Guide 249 MEN NH Reports This appendix contains information about standard and custom reports Contents Specifying Reports Report Flags Sample Standard Reports The report engine can generate several different types of reports designed to meet the needs of the laboratory the laboratory s customers and key regulatory agencies that might review the results The following types of reports meet the requirements of various methods and worldwide regulatory agencies and are designed to help track the performance of the system and method The QuanLab Forms application can produce both standard reports and custom reports Specifying Reports As an IT Administrator or Manager you can configure a list of reports that are available for Method Development or Production modes For detailed information about configuring reports in the Configuration mode see Specifying the Reports Configuration on page 42 For detailed information about specifying reports when you create a method in the Method Development mode see Editing the Reports Page on page 132 For detailed information about viewing batch reports in the Production mode see Working in Report View on page 232 Thermo Scientific QuanLab Forms 3 1 User Guide 251 A Reports opecifying Reports Stan
142. ath or click the browse button and locate a folder where the application will save the raw data file e Optional Type a comment about the acquired sample or the data file 8 If you chose to acquire a new raw data file do one of the following Choose Manual Injection QOr Do the following a Choose Use Autosampler b In the Vial Position box type a vial position c In the Injection Volume box type an injection volume The minimum injection volume value allowed is 0 05 pL 9 To automatically create the master method click OK or Overwrite As the Method Forge creates the method it displays the following status steroids03 Note When you have a compound datastore enabled the Method Forge process searches the library and displays the identified compound names instead of peak times EE HT min Compound Name gt 1 9 Peak 1 99 c Full ms2 303 30Gcid4D Peak 3 18 c Full ms 315 20 amp cid40 00 100 1 Fea 210 cam I5 mes 133 Peakt 39 c Full ms 331 30 cid40 00 100 Pekel bise Ellms aes 30 59 SOLO 15 Thermo Scientific QuanLab Forms 3 1 User Guide 55 4 Using the Method Development Mode Working with Master Methods When the acquisition completes Method Forge performs peak detection datastore searching and characteristic ion and reference spectrum identification Method Forge then loads this information into a new master method This process occurs
143. atio of the quan ion The location of the center of a target quan ion peak in mass to charge ratio m z units Default 0 0 Range 10 000 to 2999 999 The energy used when ions collide with the collision gas Range 250 00 to 250 00 Optional Range 400 to 400 positive or negative Retention time The application uses RT and Window values to determine the start and stop time for the acquisition Range 0 00 to 999 00 Start time RT Window 2 Stop time RT Window 2 Start and stop range 0 00 to 999 00 Acquisition window The application uses RT and Window values to determine the start and stop time for the acquisition Range 0 00 to 499 50 Start time RT Window 2 Stop time RT Window 2 Start and stop range 0 00 to 999 00 Optional Range 0 00 to 200 00 Blue indicates a compound Yellow indicates a quantitative transition Green indicates a confirming transition Pink fields are editable when you import new transitions into the datastore from the method editor Thermo Scientific 3 Using the Configuration Mode Application Configuration Application Configuration This section includes instructions for the following groups of tasks Specifying the General Configuration Specifying the Reports Configuration Specifying the General Configuration Thermo Scientific In the role of Manager or IT Administrator you can specify a default compound datastore and speci
144. ation on page 37 SRM TSQ Quantum example ZA IDocument xml xml version 1 0 encading LITF 8 TsOQMassList TSQListitem ParentMass FroductMass V CollisionEnergy My startTime J My StopTime T Polarity Name Wy TSQListitem J My ParentMass FroductMass V CollisionEnergy 8 StartTime J My StopTime Polarity Mame 4 EE ERI ET EET E rl 150 QuanLab Forms 3 1 User Guide Thermo Scientific 4 Using the Method Development Mode Working with Instrument Methods Working with Instrument Methods An instrument method is a set of experiment parameters that define the operating settings for an autosampler gas chromatograph GC mass spectrometer and so on Instrument methods are saved as file type meth IMPORTANT Do not open the Thermo Foundation Instrument Configuration tool while the QuanLab Forms application is running Follow these procedures To open the Instrument View e To create a new instrument method To open an instrument method To open the Instrument View 1 Click Method Development from the dashboard or the navigation pane The Method Development navigation pane opens 2 Click the Instrument View task pane New instrument method BE Open instrument method Thermo Scientific QuanLab Forms 3 1 User Guide 151 4 Using the Method Development Mode Working with Instrument Methods To create a new ins
145. ation file last used General Compounds Acetamiprid BHL epsilon Allidochlor Acephate BHC beta BH delta Acetochlor Ametrne Anthraquinone Ararmite 1 Aclanifen Bioresmethrin Bilenox Acrnnathrin Compounds L LAU Groups Groups gi zi Add Group Table 35 Groups parameters Parameter Compounds Groups Add Group Shortcut menu Empty group Rename group Delete group Remove from group Description Lists all available compounds Lists all available groups Opens the Add a New Group dialog box where you can create a new group Removes all compounds from the selected group Changes the name of the selected group Removes the selected group and all the compounds in it Removes the selected compound from its group QuanLab Forms 3 1 User Guide 131 4 Using the Method Development Mode Working with Master Methods Editing the Reports Page Use the Standard Reports and Custom Reports pages to specify how you want to save or print your reports For the Quantitation Report type you can modify quan report user interface quan flag and surrogate correction options in the Report Options pane This section includes instructions for the following tasks Specifying Report Formats Specifying Report Flag Options Specifying Report Formats For each standard report you generate you can create a hardcopy printout a PDF file or an XML file In addition to the report type you can specify a re
146. ay February 15 2010 10 19 26 AM Last saved by Number of saves 1 Comment Mew Method 5 Select an instrument method name to overwrite or type a new name for the instrument method and click Save The File Summary Information dialog box opens File Summary Information Header Created Monday February 15 2010 10 40 50 AN Last saved by Number of saves Hot changed Comment This is a comment about my new instrument method Cancel Help 6 Optional Type a comment about the new instrument method 7 Click OK The QuanLab Forms application saves the new instrument method in the following folder Xcalibur methods Thermo Scientific QuanLab Forms 3 1 User Guide 153 4 Using the Method Development Mode Working with Instrument Methods To open an instrument method 1 Click Open Instrument Method on the Instrument View task pane An instrument method browser opens 2 In the browser select an instrument method from the list and open the file The selected method opens in the Thermo Xcalibur Instrument Setup You can edit this method and save the changes or you can save this method to another name This example instrument setup shows multiple configured instruments EA untitled Thermo Xcalibur Instrument Setup File TRACE Help So 31735 3000 25 ILS GS a ae ma GL aa aa a 000 O20 O40 060 O80 100 120 140 160 1 80 200 220 240 260 280 3 00 TSU Quantum
147. b Forms Databases foldername filename xml If the datastore contains any compounds that do not have an associated transition the Compounds That are Missing Quans dialog box opens listing the compounds Compounds that are missing Quans Item Compound Name Field Value Error Message Result UU 0 Uniconazole2 2 Do one of the following Thermo Scientific To remove the listed compounds from the datastore and save the datastore click Continue Or To keep the listed compounds and return to the datastore click Cancel Note You cannot save a compound that does not have an associated transition To save a datastore to a new name Click Save As Compound Datastore in the Compound Datastore task pane The Save Compound Datastore dialog box opens See Save Compound Datastore dialog box on page 34 Enter a file name for the new compound datastore QuanLab Forms 3 1 User Guide 33 3 Using the Configuration Mode Compound Datastore 3 Optional Click Add Folder and enter the name for a new folder to be created in the Thermo QuanLab Forms Databases folder 4 Click Save The database is stored as Thermo QuanLab Forms Databases foldername filename xml Figure 4 Save Compound Datastore dialog box Save Compound Datastore Hie Hane Table 7 Select Compound Datastore parameters Parameter Description Compounds Lists the datastores you have creat
148. baseline to make it easier to select the tag 2 Drag the tag to another location and release the cursor to place the peak delimiter tag at its new location and automatically update the peak values area height and so forth into the result set Both the Quantification Peak pane and the Integration Mode column in the Quantification data pane reflect the change between method and manual modes The generated reports for these data identify the manual modifications To manually add a peak 1 Right click anywhere in the Quantification Peak pane and choose Add Peak from the shortcut menu 2 Click to indicate the left and right base points for the peak The QuanLab Forms application places the peak delimiter tags at these locations and automatically updates the peak values area height and so forth in the result set progesterone RT 3 19 ste RT 3 20 hd 711697 52 E hH 69491 11 SH INF 2400 E qi Z a S t Manually added base points 3 RT min m z 103 00 273 10 237 30 To remove a manually created peak Right click the chromatogram plot and choose Remove Peak from the shortcut menu The QuanLab Forms application removes the manually added peak Thermo Scientific QuanLab Forms 3 1 User Guide 211 5 Using the Production Mode Working in Data Review S To switch between method and manual integration modes Right click the chromatogram view and choose Method Integration Settings or M
149. batch and the system injects samples into the instrument runs the samples analyzes the data and generates a report You can set up a master method for specific compound groups or assays you expect to run in your lab When you are ready to run a particular type of sample select the appropriate method and you are ready to start When using the QuanLab Forms application follow these basic steps 1 Create and save a master method in the Method Development mode A master method combines the instrument method and processing method that define how the raw data is acquired and processed how the QAQC information evaluates the results and how the results appear in reports 2 Create and submit a batch in the Production mode A batch lists samples for processing and reporting using a specified method Each row of a batch represents a unique sample 3 Monitor the status of the batch in the Real Time Status view The real time display is visible from the dashboard and all the QuanLab Forms modes You can begin another batch while you watch the real time display of the currently acquiring batch Thermo Scientific QuanLab Forms 3 1 User Guide 1 2 Getting Started Installing the QuanLab Forms Application 4 Evaluate the data in the Production mode The Production mode includes views where you can review batches batch data reports and local methods 5 View and print reports in the Report View of the Production mode Use the Report Vie
150. bles the Peak Height 96 and Tailing Factor options Thermo Scientific Thermo Scientific 4 Using the Method Development Mode Working with Master Methods Table 21 Detect parameters for High ICIS Sheet 2 of 3 Parameter Peak height 96 Tailing factor Min peak height S N Noise method Min peak width Multiplet resolution Description A signal must be above the baseline percentage of the total peak height 10096 before integration is turned on or off This text box is active only when the Constrain Peak Width check box is selected Range 0 0 to 100 096 A factor that controls how the QuanLab Forms application integrates the tail of a peak This factor is the maximum ratio of the trailing edge to the leading side of a constrained peak This text box is active only when the Constrain the Peak Width check box is selected Range 0 5 through 9 0 For the valley detection approximation method to use the Nearest RT Peak Identification criteria this peak signal to noise value must be equaled or exceeded For component identification purposes the QuanLab Forms application ignores all chromatogram peaks that have signal to noise values that are less than the S N Threshold value Range 0 0 all peaks through 999 0 The options are INCOS or Repetitive INCOS uses a single pass algorithm to determine the noise level The ICIS peak detection algorithm uses this value Repetitive uses a multiple pass algorith
151. cally updates the peak values in the Peaks pane and Qual Peak pane RT 2 93 MA 53515847 Be MH 288043603 78 SH INF 100 Eg c g 60 m 40 20 Manually added 2 5 7 4 3 0 b UM RT min domo Feak HT min Sl RSI MF Library entry 930 1333 34 Phenol 2 fluoro a45 Ethanamine M ethyl M nitroso sm C js SP te 226 QuanLab Forms 3 1 User Guide Thermo Scientific 5 Using the Production Mode Working in Data Review Figure 51 Navigation Chromatogram pane Filter c Full ms 35 00 500 00 00 5 50 z 60 Z m 40 t 2041 76 2 35 292 353 L ML d 2 3 4 12 52 7 85 3 60 L 5 O6 5 00 2x 13 63 11 18 4 45 aos 999 qu 2 42 9 59 ae IL 3 17 L pev 1437 15 12 14 90 k YW WI JI E III n i l F IE ln il N r 5 6 7 40 11 12 13 14 15 RT min Table 54 Navigation Chromatogram shortcut menu Qual Peak Pane Command Add peak Reset scaling Description Lets you manually add a peak Resets the original scaling after a zoom operation The Qual Peak pane displays the selected peak Follow these procedures Thermo Scientific 9 9 To zoom in on a peak To manually add a peak To remove a peak To switch between method and manual integration modes To change the displayed information for detected peaks To zoom in on a peak In the chromatogram plot drag the cursor to delineate a rectangle around the peak The delineated area e
152. ch Report JO oBeg Juswwog 0 0001 0 0001 0 0001 0 0001 0L 0001 0 0001 0L 0001 0L 0001 O L 0001 0 0001 O L 0001 0 0001 0L 0001 O L 0001 0 0001 0L 000 0L 000 0L 000 0L 000 0L 000 0L 000 0L 000 0L 0001 Joye AuoO OA ul xje e OLOZPE 1949 8 GOLTSPYUEW e OLOCCE le elg gsco3 le ejig dgoZcg8pouieWvda OLOcv I9 elg 80 28rUoJeIN O vr cC lt O O K OOO cO v o w or ro 0 gt N N N N N cO st O NOQAQ L sod PIA UuMOUXUf umouyun umouyun umouyun umouyun umouyun umouyun umouyun umouyun umouyun umouyun umouyun umouyun umouyun umouyun umouyun umouyun umouyun umouyun umouyun PIS AUD yuejg Xue eun ed ejdues le e g g0428pouieWvd3 godes uojeg ei HED POON VIN VIN VIN VIN VIN VIN VIN VIN VIN VIN VIN VIN VIN VIN VIN VIN VIN VIN VIN VIN VIN V N one uonisinboe ejduues sun eJ0jeq pauinboe sajdwes Jo ejduues eun y eouis poued noy Z e Jo episjno uni sajdwes Jeseip G Jeselp S I s lp S Jeseip S I s lp S I s lp S Jeseip S Jeseip S Jeseip S I s lp S I s lp S Jeseip S I s lp S I s lp S I s lp S Jeseip S Jeseip S I s lp S I s lp S Jeseip S Bu 0g pis x euo yiq dd l4G eujeu ejduies ai eidues Wd SL 0S 6 OLOC T E Wd S 0c 6 OLOC T E Wd 19 05 8 OLOC T E Wd 60 12 8 OLOC T E Wd 22 1S 2 OVOC T E Wd t Lc Z OVOC T E Wd 65 15 9 OL
153. cientific 4 Using the Method Development Mode Working with Master Methods Associating a Raw Data File You can use the compounds in a previously acquired raw data file to create a new master method Follow these procedures To associate a raw data file with the method To add compounds to the method To associate a raw data file with the method 1 From the Method View task pane click Create Method _ Method Yiew L Create method BE Open method amp Export SRM data Recent Files The Create Master Method dialog box opens Create Master Method Method Forge Use Method Forge Performs peak detection against a raw data file Performs library lookup if requested Import Xcalibur Processing Method Import Scalibur Processing Method Imports a previously created processing method finding configured compounds and reference spectra Associate Raw Data File Creates a blank master method and associates a Associate a raw data file raw data file allowing manual peak selection Select Compounds from a compound datastore Creates a blank master method and displays the configured compound datastore allowing compound selection Select compounds from CDS 2 Select Associate a Raw Data File The Associate a Raw Data File dialog box opens Thermo Scientific QuanLab Forms 3 1 User Guide 65 4 Using the Method Development Mode Working with Master Methods Associate a Raw data file x m P a
154. cleared To specify custom report types and output formats Click the Custom Reports tab The Custom Reports page lists all the reports that are saved in the following folder Thermo QuanLab Forms Templates Reports The Custom Reports page displays the Report Name and the options to create a hardcopy printout or XLS file See Custom Reports page on page 135 Print i Create XLS d u Reports E eport Name gt 1 Batch Report To specify the type of report output to create for each report type select the check box in the appropriate column To duplicate the output type for all reports right click the cell and choose Copy Down from the shortcut menu All check boxes in the column below the selected cell duplicate the selected or cleared state in the selected cell QuanLab Forms 3 1 User Guide 133 4 Using the Method Development Mode Working with Master Methods Figure 33 Standard Reports page Report Title Print ge Compound Calibration Report Compound Calibration Repot O Confirmation Report Confirmation Repot O0 Confirmation Report 2 Confirmation Repot2 DO High Density Calibration Report High Density Calibration Repot O High Density Internal Standard Report High Density Internal Standard Repot O High Density Internal Standard Report Long High Density Internal Standard Report Long O High Density Sample Report 1 High Density Sample Repot1 0O High Density Sample
155. click Open Note This function is not available when Quick Mode is selected Figure 46 Batch Specification page Batch Wizard Batch Template C Thermo QuanLab Farms T emplatessB atches sB atch T emplate3 btmp Master Method Bethod2UB7 mms Batch File C Thermo QuanLab Forms Projects Project Subproject SB atches s ethad2 67 142010 cesMethodzDb 142010 c bts Calibration File ST hermo QuanL ab Te Te Quick mode W mm Filename Sample type Samplelevel SamplelD Sample name Vial position Injection volume Lanwversion Add sample Insert sample TN NNNM Insert copy sample TN RN Remove selected samples Move sample up Moye sample down Browse in raw File Fill down 192 QuanLab Forms 3 1 User Guide Thermo Scientific 5 Using the Production Mode Working in Batch View Table 45 Batch Specification parameters Sheet 1 of 2 Parameter Description Batch Template Displays the path names of the batch template master method Master Method batch file and calibration file used to create this batch Batch File Calibration File Adds a new Unknown sample to the end of the sample list This function is not available when Quick Mode is selected Removes the selected sample This function is not available when Quick Mode is selected Quick mode Limits the columns of information in the Batch Specification page to the following Sample Type Sample ID Injection Volume
156. col qI eiduies SOd EIA x xniq uojeg s wer asf jueuinjjsu Jeusiouueu X ueuunujsu fjoje1oqe Jeusiouueu 9WEN qe ojeuJej v MOodoy uoneuqi e Punodwoyg Thermo Scientific QuanLab Forms 3 1 User Guide 268 A Reports sample Standard Reports Confirmation Report Confirmation Report Lab Name ThermoFisher Laboratory Page 1 of 1 Instrument ThermoFisher Instrument Method Drux X drugx User Jamie drugx Batch Drux X Cali File Drux X calx Injected Sample Conc 597 66 pg ml 597 66 pg ml Retention Time 4 88 Relate Interaiby Area 12057636 Height 1286083 R Timin Calibration Curve drug u 1 91le E5xX 2 1 93Ie 7X 3 0232e 3 R 2Z 0 9977 Origini Ignore WW LUKAZ Area a oh amp G9 MS Data drugx 09 drugx 4 88 420 443 100 Relative Intensity c co e ce ce Nm ce 421 189 ce 417 418 419 420 421 422 423 424 425 426 m z MS Reference C Xcalibur examples methods drugx pmd MS Method 420 422 100 Relative Intensity gt c co ce e ce nN ce 419 780 421 217 ce 417 418 419 420 421 422 423 424 425 426 m z Thermo Scientific QuanLab Forms 3 1 User Guide 269 A Reports sample Standard Reports Confirmation Report 2 Confirmation Report 2 Lab name Thermo Fisher Laboratory Page 1 of 1 Instrument ThermoFisher Instrument Method EC25B 8level 322010 a EPAMethod8270B 8level User AMERYessie butler EPAMethod8
157. concentrations to the table do the following a Select the first calibration level table cell b Click the cell again to make it editable c Type a concentration value Acquisition List Identification Detection Calibration Calibration levels HI Compound call cal cald E 5 DD amp cetamiprid 762 1 Methyldodecylamine EE 5 Repeat Step 4 for all calibration levels associated with the first compound Thermo Scientific QuanLab Forms 3 1 User Guide 115 4 Using the Method Development Mode Working with Master Methods 6 To specify the same concentration values for all compounds select the value you want to copy right click and choose Copy Down from the shortcut menu Acquisition List Identification Calibration Calibration levels RT Compound call ale cal cad 1 Metheldodeculamine 10 000 25 000 50 000 75 000 Allidachlor 10 000 25 000 50 000 75 000 93 75 Acephate 10 000 25 000 0 000 75 000 L E o M Figure 22 Calibration Levels page Reports General Compounds WALL Acquisition List Identification Detection Calibration Calibration levels I HI Compound 82 s s gt 40 Carbon diaxide 10 000 25 000 50 000 5 000 n F F call cals call call c LT E f Manage Calibration levels tel nS 2 3 Table 25 Calibration levels parameters Sheet 1 of 2 Parameter Description RT Retention time The time after
158. d click Apply The QuanLab Forms application adds the selected compounds to the Master Method View 4 From the Instrument Method list on the General page select an instrument method 5 From the Breakdown method list select a breakdown method if different from your instrument method 6 To save the new method choose File Save from the main menu For a detailed description of how to modify a master method see Editing a Master Method on page 70 Thermo Scientific QuanLab Forms 3 1 User Guide 69 4 Using the Method Development Mode Working with Master Methods Editing a Master Method You can open a master method to view or edit the compounds method instructions and reporting options in the method This section includes instructions for the following tasks Opening a Master Method Editing the General Page Editing the Compounds Page Editing the QAQC Page Editing the Groups Page Editing the Reports Page Opening a Master Method The QuanLab Forms application lets you open a master method that was created and saved in the QuanLab Forms 3 1 application or one that was created and saved in the QuanLab Forms 2 5 application Follow these procedures To open a saved master method To open a saved master method from the Recent Files list 4 To open a saved master method 1 Click Method Development from the dashboard or the navigation pane The Method Development navigation pane opens 2 In th
159. d elutes and the total time that the compound is retained on the GC column Expected retention time for the compound The amount present in the sample as determined using the calibration curve and the response ratio Theoretical amount of the compound expected in the sample The ratio of the Response value to the IS Response value If the Response is specified as Area in the processing method the units of both Response and IS Response are counts sec If the Response is specified as Height in the processing method the units of both Response and IS Response are counts Amount of internal standard Response of the internal standard QuanLab Forms 3 1 User Guide 205 5 Using the Production Mode Working in Data Review 206 Table 49 Samples List parameters Sheet 3 of 3 Parameter Active Excluded 96 Diff RSD CV QuanLab Forms 3 1 User Guide Description Displays or hides a compound for a particular sample When a calibration standard is marked inactive the QuanLab Forms application no longer uses the data files calibration point for the calibration and removes it from the graphical view of the calibration curve displayed in the Qualification pane It is no longer part of the result set Turns a compound on or off in the Calibration curve of the Qualification pane The calculated amount minus the expected amount divided by the expected amount and then multiplied by 100 Standard deviation of the mul
160. d master method from the Recent Files list Click Method Development from the dashboard or the navigation pane Method Development The Method Development navigation pane opens When you save a method it is added to the Recent Files list l he Recent Files list displays a list of your most recently saved master method files QuanLab Forms 3 1 User Guide 71 4 Using the Method Development Mode Working with Master Methods L Create methad amp Open method al Export SRM data Recent Files cal test_1 cal best 2 Click the method name in the Recent Files list Do not double click Editing the General Page The General page for the selected method opens in the Method View See General page on page 77 The General page defines basic information about the master method Follow these procedures S To specify general information for a master method To edit the instrument or breakdown method parameters To set automated background subtraction options To specify a chromatogram reference sample To specify general information for a master method In the Lab Name box type the name to be displayed on the top of each printed saved or exported report The default name is ThermoFisher Laboratory In the Assay Type box type the assay type to be targeted by the method From the Injection Volume box select the injection volume in pL to be used for sample inj ection Use either the up d
161. dard Reports For each standard report you generate you can create a hardcopy print a PDF pdf or an XML xml output format In addition to the report type you can specify a report title for each of your reports The default report title is the report name The QuanLab Forms application can generate the following types of standard reports Batch Report Blank Report Breakdown Report Calibration Report Chromatogram Report Compound Calibration Report Compound Calibration Report Alternate Confirmation Report Confirmation Report 2 High Density Calibration Report High Density Internal Standard Report High Density Internal Standard Report Long High Density Sample Report 1 High Density Sample Report 1 Long High Density Sample Report 2 High Density Sample Report 2 Long High Density Sample Report 3 High Density Sample Report 3 Long Internal Standard Report Ion Ratio Failure Report Manual Integration Report Method Report QC Standard Report Qualitative Peak Report Qualitative Summary Report Quantitation Report Quantitation Report 2 Solvent Blank Report Surrogate Recovery Report To view an example of each type of standard report see Sample Standard Reports on page 256 Example PDFs of standard report formats are also located in the following folder C Thermo Shared ExampleReports 252 QuanLab Forms 3 1 User Guide Thermo Scientific Custom Reports Thermo Scientific A Reports specifying Rep
162. data file that contains the sample data Sample type Defines how the QuanLab Forms application processes the sample data Each sample is classified as one of the following sample types Breakdown Cal Std Matrix Blank C C Std Solvent Blank Unknown Unknown Qual Sample level The level defined for a calibration sample or quality control sample Sample ID A user defined alphanumeric string that identifies a sample Sample name A user defined name that identifies a sample Vial Position The tray vial number used for the autosampler acquisition 174 QuanLab Forms 3 1 User Guide Thermo Scientific 5 Using the Production Mode Working in Batch View Table 41 Batch View parameters Sheet 2 of 2 Parameter Injection volume Conv Factor Comment Shortcut menu commands Add sample Insert sample Insert copy sample Reinject this sample Remove selected samples Import samples Submit selected samples Submit batch Browse in raw file Thermo Scientific Description The injection volume in microliters of sample to be injected Minimum value 0 05 When you are using an autosampler you can set the default injection volume in the autosampler dialog box in the Instrument View The minimum and maximum injection volumes that you can use depend on the autosampler you configure The usable range depends on the injection mode and might be smaller than the range displayed Adjustment made to the injected concentration
163. e To open QuanLab Forms Help From the QuanLab Forms window choose Help gt QuanLab Forms Help To find a particular topic use the Help Contents Index or Search panes For more information including upcoming application notes visit www thermo com Special Notices This guide includes the following types of special notices IMPORTANT Highlights information necessary to prevent damage to software loss of data or invalid test results or might contain information that is critical for optimal performance of the system Note Highlights information of general interest Tip Highlights helpful information that can make a task easier vi QuanLab Forms 3 1 User Guide Thermo Scientific System Requirements Your system must meet these minimum requirements Contacting Us Thermo Scientific System PC Instruments supported or required Software Preface Requirements 2 33 GHz processor dual core with 2 GB RAM CD R ROM drive Video card and monitor capable of 1280 x 1024 resolution XGA e 75 GB available on the C drive NTFS format Autosamplers Triplus e AS3000 GC Devices Focus GC Trace GC Ultra GC MS mass spectrometers Microsoft Windows XP Professional SP3 Microsoft Office 2007 SP2 or Excel 2007 SP2 Microsoft NET Framework 3 5 SP 1 Thermo Foundation 1 0 1 available on the Xcalibur 2 1 0 CD Xcalibur 2 1 and Xcalibur 2 1 QF
164. e N J N yuejq JUSAJOS s yue g q ul IdY SOd Hu UENH H Yu uono q d yw Qiue eur seroueg 9 anje opes uo DOT gt F gt A0T pueBe Bei 299 QuanLab Forms 3 1 User Guide Quantitation Report n 6u J N n 6u J N 00 974 J N euezueqojJo uoIQ r 3n 8u J N 3n 8u J N J N 00 974 J N u zu qouoluoIq L sbei4 spun Suoo spun Suoo esuodsey ed euin esuodsey uojo 1M spunoduuoO jefe L paene peyoefu 34 eDeJoeAy 1n 8u J N nyBu S N J N 00791 J N eueujeoio uoejuaed sBe J spun Suoo spun Suoo esuodsey ed L eun esuodsey uo o lY sejeboung peyeinsjeg pepefuj 48 ebeiony 3n Bu J N qn 6u J N J N 00 v9Z J N ZLP aua Aled qn 6u J N qn 6u J N J N 00 0rZ J N z p u s yo qn 6u J N nyBu J N J N 00 881 J N 0Lp eueiujueueug l 1n 6u 000b 1n 6u 00 0t coll 00 791 964 0Lp eueujudeueoy n Bu J N qn 6u J N 3 N 00 9E1 J N gp susjeyjyden 1n Bu J N 1n Bu J N J N 00291 J N yp euezueqojJo uoIQ r sBe J spun Suoo spun Suoo esuodsey ed L eun esuodsey uo o lH spyepuejg jeujeju peyeinsjeg pepelfuj 48 ebeiony unu p EL Zt Hl l amp 8 i g t E amp ws ys Sv ore E EM adel speci 181i CIL SSO OPDL 868 zie cee Jag for ne 0i in ET aL 128 peg She Ore c ore BF 8 26 oF aeg T Be ZOE EI x Op 2 u OS s TEE pa I or E ccs PH 0g OG i DOL ISt MEI Qguengjepiee Lode umapyeegiseujegunejecnumnejecnspeloj 4 suun qe o4 u3younaeu 1 25 WY L0 v 0L OLOZ S 9 Loue L L eyed 9l 3 Swen ejdures SWEN l 3 SOd EIA qi eidur
165. e Working with Master Methods Spectrum Use the Spectrum page to store a reference mass spectrum for a quan peak or compound Follow these procedures S S Thermo Scientific To apply or remove the background subtraction To update confirming ion ratios To change the quantitation mass used for a quan peak To add ions together to get an accumulated signal To add a quan peak to an existing compound To add one or more confirming ions to an existing compound To zoom in the chromatogram or spectrum displays To apply or remove the background subtraction Right click the Spectrum pane and choose Apply Background Subtraction to Peak and Set as Reference Spectrum from the shortcut menu The QuanLab Forms application replaces the normal reference spectrum with a background subtracted reference spectrum To remove the background subtracted reference spectrum right click che Spectrum pane and choose Remove Background Subtracted Reference Spectrum from the shortcut menu The QuanLab Forms application removes the applied background subtracted reference spectrum and returns to the normal reference spectrum When there is no spectrum annotated at the beginning the application displays no data To update confirming ion ratios Click a peak in the quan peak chromatogram pane The mass spectrum for the peak is displayed in the Spectrum pane Right click the Spectrum pane and choose Update Confirming Ion Ratios w
166. e Layout Sample Sample Sample Sample Repeat type level ID name ow Matis Blank Comment B UMEN EUN 6 Select an available method By default the method used to create the batch template is selected but you can choose any method in the Available Methods list 7 To go to the next wizard page click Next From the Batch Specification page of the wizard you can customize the batch Thermo Scientific QuanLab Forms 3 1 User Guide 187 5 Using the Production Mode Working in Batch View Figure 45 Batch Template Selection page Batch Wizard Sees Project UD sinus ull Subproject Starting vial position 1 E Total batch rows Available Templates BatchTemplate3 BatchTemplatez BatchTemplatel Template Layout Sample level Sample name 3 Assay type Thermo Assay 1 Quick mode W S ailable Methods hM ethodzlb Repeat rows case fo j h ua LT I I T Table 44 Batch Template Selection parameters Sheet 1 of 2 Parameter Starting vial number Total batch rows Assay type Quick mode Available Templates Template Layout Available Methods 188 QuanLab Forms 3 1 User Guide Description The vial position at which you want to begin acquiring samples Default 1 The number of sample rows in the batch template The assay type specified in the master method used to create the batch template Limits the columns of information in
167. e Method View task pane click Open Method or choose File gt Open gt Master Method from the main menu The Open Master Method dialog box opens where you can select a master method 10 QuanLab Forms 3 1 User Guide Thermo Scientific Thermo Scientific 4 Using the Method Development Mode Working with Master Methods Open Master Method Select 4 master method to open Method 756 Methadzl42 Method20b Open Open OLF 3 0 Methods pen HILF 2 5 Methods Select either Open QLF 3 0 Methods or Open QLF 2 5 Methods The QuanLab Forms application displays all available methods for the specified version of the application The list of QuanLab Forms 2 5 methods can include any method created with QuanLab Forms 2 5 or greater Select a master method and click Open The selected master method opens in the Master Method View When you open a LabForms 2 5 method the QuanLab Forms application copies all components of the selected method including its associated instrument method e Ifthe LabForms 2 5 master method does not have an associated instrument method the Master Method View for the imported method indicates that you need to select an instrument method f you open a LabForms 2 5 master method that uses an instrument method name already used in your Xcalibur methods folder you are prompted to overwrite the instrument method or use the method with the same name already in your methods folder To open a save
168. e QAQC page of the Master Method View you can access these additional pages limits Calibration QC Check Breakdown Blank s ISTD e Solvent Blank Limits Use the Limits page to define levels of review for quantified results Quantified results appear on printed and electronic reports You can also define when a quantified value is reported instead of reporting less than a particular limit Figure 24 limits page Limits Calibration QC Check Breakdown Blank 5 Tem B la A Compound LOD Detection limit LOG Quantitation limit LOR Reporting limit ULOL Linearity limit Carryover lit Table 27 Limits parameters Sheet 1 of 2 Parameter Description RT Retention time The time after injection at which the compound elutes The total time that the compound is retained on the GC column Compound The compound name LOD Detection limit Limit of detection The lowest amount that can be detected Usually derived from a method detection limit mdl study LOQ Quantitation Limit of quantitation The lowest amount that can be confidently limit and accurately quantitated This is usually the lowest calibrator amount 120 QuanLab Forms 3 1 User Guide Thermo Scientific Thermo Scientific 4 Using the Method Development Mode Working with Master Methods Table 27 Limits parameters Sheet 2 of 2 Parameter LOR Reporting limit ULOL Linearity limit Carryover limit S
169. e TRACE Help 50 25 m 000 0 20 0 40 0 60 0 80 1 00 1 20 1 40 160 180 200 220 230 260 260 300 Oven Enable Cryo Post Run Conditions Temperature C z Time min 9 Pressure Left pai 05 as Acquisition line rrr f Oyen Flu Tire 3 00 10 00 Hamps m Rate Temp Hold Time Crin C minutes Initial 40 Max Temp Ch 350 Pressure Aight pai Prep Hun Timeout rin 10 00 Equilibratian Time min 0 50 TRACE GE Ultra C Specific Time 4 Edit the values on the instrument page QuanLab Forms 3 1 User Guide 13 4 Using the Method Development Mode Working with Master Methods 5 From the main menu on the Thermo Xcalibur Instrument Setup dialog box choose File Save and then choose File Exit The QuanLab Forms application returns you to the General page 6 To update any changes that were made to the instrument method or breakdown method after you created this master method click Update next to the appropriate box The Update Instrument Method dialog box opens Update Instrument Method Please choose how to update the File instrumenkimeth Send ko xcalibur Method set From Xcalibur Method 7 Choose one of the following e Send to Xcalibur Method to overwrite the Xcalibur method with the current instrument method or breakdown method Get From Xcalibur Method to overwrite the current instrument method or breakdown meth
170. e additional pages for retention time signal detection spectrum and ratio parameters Displays the filter used for the raw data file Displays a reference chromatogram and spectra for the raw data file Defines the retention time and window for a quan peak See Times on page 96 Defines the detector and its parameters used to display each chromatogram trace See Signal on page 97 Defines the peak detection algorithm and its options See Detect on page 99 Defines a reference mass spectrum for a quan peak or compound See Spectrum on page 107 Defines the criteria for evaluating confirming or qualifying ions See Ratios on page 112 QuanLab Forms 3 1 User Guide 95 4 Using the Method Development Mode Working with Master Methods Times Use the Times page to define the retention time and window for a quan peak Figure 15 Times page LETTRE a Quan peak 465 30 gt 419 76 0 23 Relative Intensity j Lo E ot o oo 82 Oo Oo QG 0 2 0 4 0 6 RT min Times Signal Expected AT min Window SEC M EI width mir I Table 18 Times parameters Parameter Description Expected RT min Expected retention time The time after injection at which the compound elutes The total time that the compound is retained on the GC column Window sec Width of the window in seconds of how far around the expected retention time the system will loo
171. e calculations Thermo Scientific 4 Using the Method Development Mode Working with Master Methods Table 39 Method Template Editor parameters Sheet 3 of 3 Parameter Description Qualitative Peak Processing ISTD matching Excludes all the target compounds found in the method and does min not list these compounds in the TIC Report or in the Qual Mode view in the Data Review Exclude matching quan Compares the retention time of the internal standard in the peaks method to the found retention time of the internal standard in the library search and excludes peaks outside the range Thermo Scientific QuanLab Forms 3 1 User Guide 149 4 Using the Method Development Mode Working with Master Methods Exporting SRM Data In the QuanLab Forms application you can export your selected reaction monitoring SRM data to an XML file To export SRM data to an XML file 1 Open the master method from which you want to export SRM data 2 From the Method View task pane click Export SRM Data The QuanLab Forms application writes the data in the SRM table to the following file NThermoNQuanLab Forms Methods wmethodname xm The data in this file matches the TSC xml data and can be used in the instrument method editor when you use the TSQ application Note This command is available only when you check the Enable Compound Datastore option on the General page on the Application Configuration view See Application Configur
172. e filter criteria tool is available from the compound datastore in the Configuration mode and the acquisition list in the Method Development mode To filter the compound list 1 To display only a filtered list of compounds click the funnel icon NO in the column header For each column a list of filterable criteria is displayed On all columns your filter choice are All Blanks and NonBlanks Other filter criteria is specific to the individual columns 2 To create a custom filter based on compound values in a specific column choose Custom from the column list box The Enter Filter Criteria dialog box opens See Enter Filter Criteria on page 310 3 From the Operator list box select an operator 4 From the Operand list box select an operand 5 When all conditions are defined click OK The complete filter string is displayed at the bottom of the dialog box For example chemical formula Blanks Thermo Scientific QuanLab Forms 3 1 User Guide 309 C Using Filter Criteria Enter Filter Criteria Enter Filter Criteria The Enter Filter Criteria dialog box is specifically named for the column on which you are filtering In this example the selected column is the Compound Name column Figure 55 Enter Filter Criteria dialog box Enter filter criteria for Compound Name Operator Cancel Table 76 Enter Filter Criteria parameters Parameter Description And Requires that all filter criteria must be met
173. ea 142357 Relative Intensity 10 61 10 73 10 50 1017 1035 1043 10 4 10 8 RTimin 282 QuanLab Forms 3 1 User Guide Thermo Scientific Method Report Method name Master method name Current calibration file Assay type Inj vol Instrument method Tune Breakdown method Compound identification Compound N Nitrosodimethylamine Pyridine RCRA 2 Picoline N Nitrosomethylethylamine APP9 Methyl methanesulfonate 2 fluorophenol sur N Nitrosodiethylamine APP9 Ethyl methanesulfonate phenol d5 sur Phenol CCC Aniline Bis 2 chloroethyl ether Pentachloroethane 2 chlorophenol 1 3 Dichlorobenzene 1 4 DICHLOROBENZENE DA IS 1 4 Dichlorobenzene CCC Benzyl alcohol 1 2 Dichlorobenzene 2 methylphenol Bis 2 chloroisopropyl ether N Nitrosopyrrolidine_APP9 3 Methylphenol amp 4 methylphenol Acetophenone N Nitroso di N propylamine SPCC o toluidine APP9 Hexachloroethane nitrobenzene d5 sur Nitrobenzene N Nitrosopiperidine Isophorone Phenol pentachloro 2 Nitrophenol CCC 2 4 Dimethylphenol Bis 2 chloroethoxy methane DFTPP 2 4 Dichlorophenol CCC 1 2 4 Trichlorobenzene NAPHTHALENE D8 IS Naphthalene p Chloroaniline 2 6 Dichlorophenol Hexachloropropene APP9 Hexachlorobutadiene CCC Benzidineperf N Nitroso di N butylamine 4 4 DDE 4 Chloro 3 methylphenol CCC Safrole APP9 Thermo Scientific EC25B 8level 322010 a EPAMethod8270B 8level EPAMethod8270B 8level EC25B 8level 322010 a calx Robus
174. ect Absolute or Relative as the calculation approach for determining the acceptable ion ratio range In the Window box select the acceptable ion ratio range In the Ion Coelution box select the maximum difference in retention time between a confirming ion peak and the quantification ion peak In the following example Signal Detect Aglio 3 Enable Absolute 20 00 The target ratio is expected to be 61 0296 and the window is Absolute 20 so the acceptable window for this confirming ion is 41 02 to 81 02 If instead the window type was Relative the plus or minus value would be 2096 of 61 02 or 12 20 so the acceptable window for this confirming ion would be 48 8296 to 73 2290 112 QuanLab Forms 3 1 User Guide Thermo Scientific 4 Using the Method Development Mode Working with Master Methods Figure 20 Ratios page Confirming peak 1 mizz67 10 en ee ee Relative Intensity tn e j n u gt o Oo o o cgo Lo 20 0 4 0 6 0 8 1 0 RT min Signal Detect Ratios Enable Table 23 Ratios parameters Parameter Description Target ratio The theoretical ratio of the confirming ion s response to the quantification ion s response Window type The absolute or relative calculation approach for determining the acceptable ion ratio range Window The acceptable ion ratio range Ion coelution min The maximum difference in retention time between a conf
175. ectra Associate Raw Data File Creates a blank master method and associates a Associate a raw data file raw data file allowing manual peak selection Select Compounds from a compound datastore Creates a blank master method and displays the configured compound datastore allowing compound selection o Select compounds from CDS 2 Select Import Xcalibur Processing Method 3 Click OK The Import an Xcalibur Method dialog box opens ES Import an Xcalibur method l alx calibur method to import ac a EEE Faw data file ta associate Mass precision decimal places 62 QuanLab Forms 3 1 User Guide Thermo Scientific 4 Using the Method Development Mode Working with Master Methods 4 To select an Xcalibur processing method file to import click the browse button for the Xcalibur Method to Import box 5 Browse to the Xcalibur processing method file and open the file The QuanLab Forms application imports the compound information from the Xcalibur method file 6 To associate a raw data file with this method click the browse button for the Rawfile to Associate box 7 Browse to the raw data file and open the file 8 Optional Change the number of decimal places in the Mass Precision box You can set the mass precision decimal places to any integer between 0 and 5 inclusive 9 Click OK fel Import an Xcalibur method ER calbur method to Import Ls Xealiburmethods esL methad pmd
176. ecurity is not enabled IMPORTANT If you are the administrator logging on with user security enabled use Administrator Password as the username password Immediately create an account with Manager or IT Administrator permissions for yourself To specify a datastore to use in method development In the Compound Datastore Selection area select the Enable Compound Datastore check box Note By default the Enable Compound Datastore option is not selected Cllick Select The Select Compound Datastore dialog box opens Select Compound Datastore EEE COS CDS2 Default Cancel Select a compound datastore from the list 4 Do one of the following 5 To use the selected datastore for all methods click Select Or To close the Select Compound Datastore dialog box and keep the currently specified datastore click Cancel In the Application Configuration view click Apply 38 QuanLab Forms 3 1 User Guide Thermo Scientific 3 Using the Configuration Mode Application Configuration 6 When you are prompted to restart your application click Yes When the application restarts the following changes are implemented The application displays the Acquisition List page on the Compounds page in the Master Method View See Editing the Compounds Page on page 80 The application displays the Compound Datastore task pane on the Configuration mode navigation pane See Compound Datastore on p
177. ed for this technology Default The default datastore defined for this technology File Name File name for the new datastore Save Writes the new datastore to the specified folder Add Folder Adds a new folder where you can save the datastore Cancel Closes the dialog box and makes no changes to the datastore To remove a compound or a compounds transition information 1 In the Compound Datastore view select the row you want to delete You can remove either of the following Anentire compound including all associated transition information e A row of transition information 2 Click the Remove Transition icon E 1 or right click and choose Remove Transition from the shortcut menu 3 If you are sure you want to delete the selected row at the prompt click Yes The selected row and all items within it are deleted Tip If you add a row of compound or transition information and do not complete all the required values you can right click and choose Cancel to remove the entire row You can cancel only incomplete compound or transition rows 34 QuanLab Forms 3 1 User Guide Thermo Scientific 3 Using the Configuration Mode Compound Datastore To filter the compound list 1 To display a filtered list of compounds click the funnel icon in the column header For each column filterable criteria is displayed in a list In all lists you can choose to filter by All Blanks NonBlanks or by custom filter crite
178. ejv uode uoneuqi je punodwoyg uteN punoduioo 000001 LL7x6nup 00 008 O01 xBnup 00 009 60 xBnup junowy p S OWEN l x xq eiuer jueuungjsu Jeusi JouJJ9u Asoyesoqge 7 J8usi JouuJ9U peje469ju Aj enue N 6 leo g eo 1 leo I A97 eV les onespen uojeg Jes jueuinujsu OWEN qe 267 QuanLab Forms 3 1 User Guide Thermo Scientific A Reports sample Standard Reports luu 6d OO L SI lw 6d 00012Q1S juu 6d 00 S1 1u 6d 008 ALS wW 6d 00 S1 1u 6d 009 QALS juu 6d 0OL sI lw 6d 007 QLS juu 6d 00 S1 1u 6d 002 ALS juu 6d 00 S1 1u 6d 00L ALS w 6d oo L SI 1wW 6d oszais w 6d 00 S1 1u 6d SZ QLS w 6d 00 S1 1u 6d OL ALS w 6d 00 S1 1u 6d OL ALS w 6d 00 S1 1u 6d OL ALS JUSWWOD Jo e oDeg NV v LVL CV 966L S S WY 8 L0 21 9661 S S Wd v LS bl 966L v s Wd 9 Lr VV 966L v s Wd v L LV 966L v s Wd LC VV 966L v s Nd LV VV 966L v s Wd LE LY OL 966L v S Nd 2 L 01 966L v S Wd vc Vc 0V 966L v s Nd LE LL 0L 966L v S 9JEQ 9l d junowy V palenbs J H 10284 asuodsay 4 GSY A sBe 4 uoneiqileo _ E LL xBnup OL xBnip 60 xDnup 90 xDnup 140 xBnup 90 xDnup co xDnup vo xDnup co xDnup zo xDnup LO xBnup 9UJEN 9114 Swen Sjdwes X Eo X xnJq Old NED xDBnup xBnuip x xniq pouje N pejeu69ju Ajenueyy Vi VIL el ELL cl all LL LLL OL OLL 60 601 80 801 SO SOL v0 vol 0 COL cO
179. elopment Batch view To specify a location for development batch data To add samples to the development batch To insert samples into the development batch To copy a sample To open the Development Batch view 1 Click Method Development from the dashboard or the navigation pane The Method Development navigation pane opens 2 In the Method Development navigation pane click Development Batch LF Er Y m ur Lr Lug L Lr LI t So LA L my a A or a u Filename Sample ID Sample name Vial position Injection volume Instrument Method Comment 1 Em 0 000 Thermo Scientific QuanLab Forms 3 1 User Guide 155 4 Using the Method Development Mode Working with Development Batches To specify a location for development batch data 1 To specify a location for the files click Select Batch Location in the Development Batch task pane By default the QuanLab Forms application writes the temporary files raw data files and sld method file to the following folder Thermo QuanLab Forms Temp 2 In the browser do one of the following Locate the folder you want to use for the development batch files and click OK Or Do the following a Locate and select the folder where you want to create a new folder for the batch files b Click Make New Folder The QuanLab Forms application creates a new folder in the selected folder
180. ename column for each sample or right click and choose Browse in Raw File from the shortcut menu 172 QuanLab Forms 3 1 User Guide Thermo Scientific Thermo Scientific 5 Using the Production Mode Working in Batch View You can also browse in multiple raw data files to create multiple samples Select a sample type from the Sample Type list box for each sample Available OLF sample types Matrix Blank Solvent Blank Unknown Qual Unknown Cal Std Breakdown QC Std For a detailed description of sample types see Specifying Sample Types on page 199 For each Cal Std or QC Std sample select a level from the Sample Level list The sample levels are defined in the master method If there are no levels to select from the Sample Level list ask a user with Supervisor or Manager permissions to edit the method and specify the levels For detailed instructions about defining sample levels see Chapter 4 Using the Method Development Mode Type a vial position in the Vial Position column for the new sample Type a volume in the Injection Volume column for the new sample The minimum injection volume value allowed is 0 05 pL To re inject a sample from a previously acquired batch From the Samples list select the sample you want to re inject Right click and choose Reinject this Sample from the shortcut menu The QuanLab Forms application creates a copy of the selected sample and appends INJ001 to the file name Addi
181. ens See Method Forge on page 60 Use the Method Forge to create a master method from an existing raw data file or to create a new raw data file to use for the master method 4 n the Method Forge dialog box do one of the following Select the Use the Default Template option Or Select the Select a Custom Template option and highlight your custom template in the Method template table For detailed instructions on creating a custom method template see Creating a Method Template on page 141 5 Select the Name the Master Method check box and type a name for your master method You can enter an existing method name and overwrite it when you create the method If you do not specify a name the method is named for the raw file used to create the method 6 Select the Automatically Create the Master Method check box 54 QuanLab Forms 3 1 User Guide Thermo Scientific 4 Using the Method Development Mode Working with Master Methods 7 Do one of the following a In the Raw File Selection area choose Use an Existing Raw Data File b Click the browse button and locate a raw data file to use for the method Or a In the Raw File Selection area choose Acquire a New Raw Data File b From the Instrument method list select a method meth file to use for acquiring the data c In the Raw Filename box type the name of the file where the QuanLab Forms application will write the raw data d In the Path box type a p
182. eporting the data Understanding the results and giving final approval of the released data before archiving As a user in the role of IT Administrator you set security manage users into roles and manipulate the various databases You are responsible for adding compounds into the various compound databases An IT administrator is responsible for these tasks Handling the databases Applying roles to users Understanding security users and groups Creating local users and network groups QuanLab Forms 3 1 User Guide 25 3 Using the Configuration Mode User Administration Supervisor As a user in the role of Supervisor you are responsible for putting samples on the instrument and using previously built sequences and methods for processing and acquiring data You also develop and edit methods for processing and acquiring data review the data and distinguish between the need to rerun samples or pass reports up to the lab manager or QAQC technician for final review On a daily basis you establish the priority for a list of samples to run and create the sequence of events A supervisor is responsible for these tasks Submitting samples Creating and submitting batches Reporting the data to management Creating or editing methods for new levels of detection or adding new compounds to the existing database Reviewing data from the mass spectrometer Understanding the results who ran the batch and who passed al
183. er roles Contents e User Administration Project Administration Compound Datastore Application Configuration If your role is that of an IT Administrator or Manager you are responsible for the following Handling the databases Applying roles to users Understanding security users and groups Creating local users and network groups Creating projects and subprojects Maintaining compounds in the compounds datastore To access the Configuration mode Click Configuration from the dashboard or the navigation pane The Configuration navigation pane opens Thermo Scientific QuanLab Forms 3 1 User Guide 17 3 Using the Configuration Mode Figure 2 Configuration navigation pane i Configuration User Administration Project Administration Compound Datastore L Import Compounds L Mew Compound Datastore Load Compound Datastore zd Save Compound Datastore al Save As Compound Datastore Recent Files Application Configuration Production Method Development v Configuration Table 4 Configuration navigation pane functions Sheet 1 of 2 User Administration Opens the User Administration view where you can add remove or edit user accounts and permissions See User Administration on page 20 This task pane is available only when you have selected Enable User Security on the General page of the Application Configuration view See Application Configuration on page
184. er Laboratory Instrument Thermo Scientific Instrument User Batch Filename Filel File File3 File4 Thermo Scientific AMER dana power Patch20427 Daie time sample ID Sample name HIA samplel NIA sample2 HIA sample3 NIA sample4 Baich Report Page 1 of 1 Method Batch2042C Method20e2 Wethod2042 Cali Fik Batch20420 calx Level Sample type Pos Inj vol Conv Factor Comment NIA Matrix Blank 1 gt 0 000 1 0 NIA Unknown 2 50 000 1 0 Nia Unknown 3 50 000 1 0 Nik Unknown 4 50 000 1 0 Table 57 Report View parameters Select a report Export Report a Print Report 5 Find Text Zoom hi Description Displays the report types created for the current batch Writes the Crystal Reports rpt or custom reports file to a specified folder Sends all reports for the batch to your default printer There is no dialog box or confirmation message Locates the specified text and encloses the text in a red box Enlarges the report text by the specified scale factor QuanLab Forms 3 1 User Guide 235 5 Using the Production Mode Working in Report View Displaying the Active View Page Use the Active View page to view quantitative data for each sample in a report Data in Active View are labeled with flag information These flags are based on a comparison of the batch data to criteria defined in the master method To display the Active View page Click the Active View tab The Active View page displays q
185. ermo Scientific Thermo Scientific 5 Using the Production Mode Working in Data Review Sample Flags Sample flags are displayed when compounds within the samples have an error Sample caution flags remain static when you switch between compounds for chromatogram review until a change is completed for example when a compound is manually integrated and no longer falls outside the accepted criteria Sample caution flags list a summary of all compound indicator messages within the sample when you pause the cursor over the flag The Tooltip does not list compounds that are not found in Unknown sample types Statue Flags Filename Sample type Sample level S ample IL hmmm as RN RN k level 100402140750 Flag Details E 4 3 Dichlorobenzene e 4 451 lon Ratio of 135 57 is nat between 35 and 95 E 1 4 Dichlorobenzene d4 4 442 Feak area 13341547 736 ts out of bounds ISO Minimum Recovery 0 000 and ISTO Max Recovery D UL j 147 ne Retention Time 4 442 ts out of bounds ISTO Min RT 0 250 and ISTO Max AT 0 250 QuanLab Forms 3 1 User Guide 203 5 Using the Production Mode Working in Data Review Figure 49 Samples List pane Method Batch1b8UB Steroid Method Instrument Thermo Scientific Instrument am Status Flags Filename Sample type Sample Sample Sample Comment vial Injection 1 level ID name position volume Memo am Sem mdi Umm Samoa NEN steroids05
186. ermoFisher Instrument Method March48270B_ 8level 342010 a EPAMethod8270B 8level User AMERYVessie butler EPAMethod8270B 8level Batch March48270B 8level 342010 a Cali File EC25B 8level 322010 a March48270B 8level 342010 a calx Sample ID Filename Sample Name File Date Comment 596 diesel 342010 a004 3 4 2010 12 33 49 PM Compound Std Response Min Max Sample Response 1 4 DICHLOROBENZENE D4 IS 3101746 1550873 50 00 4652619 150 00 3259901 NAPHTHALENE D8 IS 11054301 5527150 50 00 16581451 150 00 11741455 ACENAPHTHENE D10 IS 7115215 3557608 50 00 10672823 150 00 7312176 PHENANTHRENE_D10 10557810 5278905 50 00 15836716 150 00 10527013 CHRYSENE D12_ IS 3911156 1955578 50 00 5866733 150 00 4162955 PERYLENE D12_ IS 3302593 1651297 50 00 4953890 150 00 3256621 Std RT Min Max Sample RT 1 4 DICHLOROBENZENE D4 IS 5 57 5 32 0 25 5 82 0 25 5 57 NAPHTHALENE D8 IS 7 05 6 80 0 25 7 30 0 25 7 05 ACENAPHTHENE D10 IS 9 06 8 81 0 25 9 31 0 25 9 06 PHENANTHRENE_D10 10 75 10 50 0 25 11 00 0 25 10 75 CHRYSENE D12_ IS 13 75 13 50 0 25 14 00 0 25 13 75 PERYLENE D12_ IS 15 59 15 34 0 25 15 84 0 25 15 58 280 QuanLab Forms 3 1 User Guide Thermo Scientific A Reports sample Standard Reports pejeJ6ejui Ajjenueyy 281 QuanLab Forms 3 1 User Guide lon Ratio Failure Report c 48 c 4c 99 S 8v6v9v 00 LS vrvs0cs 00 SOL eoJy euoueudojeoy 8907 8901 8279591 G86LcS 0044 119 00201 eeJy joueud
187. ernal 2 From the Curve type list select one of the following Linear All other settings are available with this exception When Include is selected in the Origin list all weighting values are unavailable except for Equal Quadratic All other settings are available with this exception When Include is selected in the Origin list all weighting values are unavailable except for Equal Average RF No selections in the Weighting or Origin lists are available The Weighting list is set to Equal and the Origin list is set to Ignore 3 From the Origin list select one of the following Ignore Specifies that the origin is not included as a valid point in the calibration curve when the curve is generated When you select Ignore the calibration curve might or might not pass through the origin Force Specifies that the calibration curve passes through the origin of the data point plot when the calibration curve is generated nclude Specifies that the origin is included as a single data point in the calculation of the calibration curve When you select Include the calibration curve might or might not pass through the origin 144 QuanLab Forms 3 1 User Guide Thermo Scientific Thermo Scientific 4 Using the Method Development Mode Working with Master Methods 4 From the Weighting list select one of the following Equal Specifies that the origin is included as a single data point in the calculation of the calibrati
188. es JUSLULUOD x eo ee ode umopyesig all 2 ee odas umopyeaig yoyeg eeg 1s9 jeo Jeusi4ouueu L LaS LOG Jes eeo eise jeo ee uodas uwopyeaug PoyJoW JUSLUNA SU oynuerog ouuau jueuunujsu c JO eDegd Aioyesoge7 jnejeq Swen ge wodey uogejjueno Thermo Scientific 1n 6u 4n 6u 4n 6u I SOd qn 6u 4n 6u 4n 6u n 6u 4n 6u 4n 6u n 6u 4n 6u s ej4 Syuf c Jo z eDed sample Standard Reports A Reports J N J N J N 16 9 J N J N J N J N J N J N J N Suoo peyensjeD yuejq 3ueAjos s juejg q WI JAY SOd Pu UENH H Yui uono 9 q d Yu AueeurTz LIOAOAUIED 5 tanje ozel uo OO T gt f gt GO71 pueBe Be J qn 6u J N qn 6u J N qn 6u S N qn 6u 26 9 qn 6u J N qn 6u J N qn 6u J N qn 6u J N qn 6u J N n Bu J N qn 6u S N spun Suoo esuodsey ed ean pepefu 34 eDeJeAg xjeo ee odes umopyeeig all E52 eeo 1s9 jeo eeg sey jeo ee uod uwopyeelg pouje N yodey uone nueno J N J N J N 8ce J N J N J N J N J N J N J N esuodsey 00 v vc 00 v8c 00 0Sc 00291 00 cZ4L 00 282 00 522 00 L 00 28 00 LOZ 00 9tL uo O 3 N J N J N cel J N J N J N J N J N J N J N IW vi p IAueudie d euezueqoJo uoexeH euezueqoJo uoejued euejeujudeuoJo u2 z Kueudigouon J z eueipejuedo o o0JO Uu9eX9H eueipeinqojo uoexeH euedoJudoJo uoexeH Gp euezue
189. ethod Report Method name EC25B 8level 322010 a EPAMethod8270B 8level Page number Page 29 of 36 Master method name EPAMethod8270B 8level Current calibration file EC25B 8level 322010 a calx Assay type Robustness lon range calc method Level 4 Inj vol 1 000 Instrument method TargetsSplit Tune Breakdown method DFTPPSplit QAQC Lab Control Compound Theo Conc Min Recovery 96 Max Recovery 96 Max RPD N Nitrosodimethylamine 0 000 0 00 0 00 0 00 Pyridine RCRA 0 000 0 00 0 00 0 00 2 Picoline 0 000 0 00 0 00 0 00 N Nitrosomethylethylamine APP9 0 000 0 00 0 00 0 00 Methyl methanesulfonate 0 000 0 00 0 00 0 00 2 fluorophenol sur 0 000 0 00 0 00 0 00 N Nitrosodiethylamine APP9 0 000 0 00 0 00 0 00 Ethyl methanesulfonate 0 000 0 00 0 00 0 00 phenol d5 sur 0 000 0 00 0 00 0 00 Phenol CCC 0 000 0 00 0 00 0 00 Aniline 0 000 0 00 0 00 0 00 Bis 2 chloroethyl ether 0 000 0 00 0 00 0 00 Pentachloroethane 0 000 0 00 0 00 0 00 2 chlorophenol 0 000 0 00 0 00 0 00 1 3 Dichlorobenzene 0 000 0 00 0 00 0 00 1 4 Dichlorobenzene CCC 0 000 0 00 0 00 0 00 Benzyl alcohol 0 000 0 00 0 00 0 00 1 2 Dichlorobenzene 0 000 0 00 0 00 0 00 2 methylphenol 0 000 0 00 0 00 0 00 Bis 2 chloroisopropyl ether 0 000 0 00 0 00 0 00 N Nitrosopyrrolidine APP9 0 000 0 00 0 00 0 00 3 Methylphenol amp 4 methylphenol 0 000 0 00 0 00 0 00 Acetophenone 0 000 0 00 0 00 0 00 N Nitroso di N propylamine SPCC 0 000 0 00 0 00 0 00 o toluidine APP9 0 000 0 00 0 00 0 00 Hexachloroethane 0 000
190. fied Quan Flag Options limits the QuanLab Forms application reports the compound Shades a compound row on any of the reports if a value fails one of the criteria used for evaluation Separates the ion overlay pane from the confirming ion plots in data review Uses an alternate format for the Calibration Report that is designed to print more concisely this report is limited to a maximum of 7 calibration standards Displays manual flags confirming manual flags quan flags and a legend on high density reports Values that are above or below limits defined on the Limits page These flags appear on a variety of reports Flags values below the limit of detection LOD Flags values below the limit of quantitation LOQ Flags values above the limit of reporting LOR Flags values above the upper limit of linearity ULOL Flags values above the carryover limit Flags values between the limit of detection and the limit of quantitation known as the J flag QuanLab Forms 3 1 User Guide 139 4 Using the Method Development Mode Working with Master Methods Table 38 Report options parameters Sheet 2 of 2 Parameter Description Surrogate Correction Option Correct surrogates Applies the conversion factor specified in the sample row in the batch to the samples calculated concentrations for surrogates as the conversion factor is applied to target compounds For example if you added surrogates to the sample as part of
191. firming qualifying ion ratio for a compound was observed outside the target ratio range or the coelution between quantification and confirming qualifying ion was larger than acceptable limit Compound was observed at a concentration above the specified carryover limit Compound was observed at a concentration above the specified linearity limit Compound was observed at a concentration below the specified limit of detection Compound was observed at a concentration below the specified limit of P P quantitation Compound was observed at a concentration above the specified cutoff Table 75 Calibration flags Flag D X Definition Calibration for this compound exceeded the specified maximum percent relative standard deviation RSD Response factor for this compound was below the specified minimum response factor Min RF Calibration for this compound was below the specified minimum correlation coefficient r Back calculation of the calibration points for this compound exceeded the specified maximum percent difference Max 96D Calibration point for this compound was excluded from the overall calibration by manual selection X ISNF Calibration point for this compound was excluded from the overall calibration because its associated internal standard was not found A QAQC failure is identified by an asterisk a shaded row or the word Fail 254 QuanLab Forms 3 1 User Guide Thermo Scientific Thermo Scien
192. followed properly This document is not part of any sales contract between Thermo Fisher Scientific Inc and a purchaser This document shall in no way govern or modify any Terms and Conditions of Sale which Terms and Conditions of Sale shall govern all conflicting information between the two documents Release history Revision A Minimum software requirements Xcalibur 2 1 0 Microsoft Windows XP Professional SP 3 For Research Use Only Not for use in diagnostic procedures O HW Contents PIEIACE ae V Related Documentation venu a rr Ea Een RUE REG RP pes V S e RA oir e CL vi CUBE MIU EP vii our AP CT een thane se kuu pees a aes vii Chapter 1 luni T ai 1 About the QuanLab Forms Application 1 QuanLab Forms Feature Summary 3 REPOS L QD SS oun este rS Sg agent P kuk gas usa SY 4 Standard Report Types shee s pone er Gees onen ence gt oe a 4 Oustom Repott DUDES ccaneccenscenegnseeeeeneseeleseneeeteeou es 5 Chapter2 Getting Started a nnne 7 QuanLab Forms Workflow 7 Installing the QuanLab Forms Application 8 Installing the QED and NIST Libraries 10 Choosing a Mode Pn 12 Chapter3 Using the Configuration Mode
193. from the column list box For detailed instructions about creating a custom filter see Appendix C Using Filter Criteria 80 QuanLab Forms 3 1 User Guide Thermo Scientific 4 Using the Method Development Mode Working with Master Methods To delete a compound from the list 1 Select the compound to remove from the list 2 Click the Remove Compound Transition icon Ee d or right click and choose Remove Compound Transition from the shortcut menu A confirmation dialog box opens listing the compound to be removed 3 To confirm the deletion click Yes The selected compound is removed from the acquisition list To add a compound transition to the list 1 Click the Add Compound Transition icon ry or right click and choose Add gt E Compound Transition from the shortcut menu The Select Compounds to Add dialog box opens listing all the compounds defined in the compound datastore specified for the gas chromatography technology Select compounds to add Apply 2 Select the check box for each of the compounds you want to add to the method and click Apply The QuanLab Forms application adds the compounds to the Acquisition List and Compounds pages of the Master Method View Thermo Scientific QuanLab Forms 3 1 User Guide 81 4 Using the Method Development Mode Working with Master Methods Figure 12 Acquisition List page General Compounds a _ Reports Acquisition List _ Identificatio
194. from the shortcut menu 3 At the prompt click Yes to remove the selected project or subproject Thermo Scientific QuanLab Forms 3 1 User Guide 29 3 Using the Configuration Mode Compound Datastore Compound Datastore 30 In the role of Manager or IT Administrator you can manage compounds definitions in the current datastore in the Compound Datastore view of the Configuration mode The current default datastore is the datastore specified for the current technology in the Application Configuration view See Application Configuration on page 37 Follow these procedures To open the Compound Datastore editor To open a compound datastore To create a new compound datastore To import compounds To add a single compound To save a datastore To save a datastore to a new name To remove a compound or a compounds transition information To filter the compound list To open the Compound Datastore editor Click Configuration from the dashboard or the navigation pane The Configuration navigation pane opens Click the Compound Datastore task pane Import Compounds L Mew Compound Datastore fr Load Compound Datastore iz Save Compound Datastore m Save As Compound Datastore Recent Files The current datastore opens in the Compound Datastore view QuanLab Forms 3 1 User Guide Thermo Scientific Thermo Scientific QD ico co on kam 3 Using the Configuration Mode Compound Datastore To
195. fy defaults to use for laboratory name instrument name and mass precision in the Application Configuration view of the Configuration mode Follow these procedures To open the General page of the Application Configuration view To enable user security To specify a datastore to use in method development To specify a default laboratory name instrument name and mass precision To specify a default chromatogram intensity display To open the General page of the Application Configuration view 1 Click Configuration from the dashboard or the navigation pane The Configuration navigation pane opens 2 Click Application Configuration The General page of the Application Configuration view opens See General page on page 40 QuanLab Forms 3 1 User Guide 37 3 Using the Configuration Mode Application Configuration S 3 To enable user security In the User Security area select the Enable User Security check box When checked all users are required to log on to the QuanLab Forms application and have access to only those modes assigned to their user role See User Roles on page 25 When cleared users are not required to log on to the QuanLab Forms application When they start the application the dashboard is the first screen the users see and all modes are available to them However the User Administration view in Configuration mode is hidden and cannot be edited Note By default user s
196. gation pane opens 2 Click Method View in the navigation pane 3 From the main menu choose File New Method Template The Method Template Editor opens See Method Template Editor on page 146 Thermo Scientific QuanLab Forms 3 1 User Guide 141 4 Using the Method Development Mode Working with Master Methods To specify peak criteria Find the peaks s Sensitivity High ICIS Limit the retention time range Min AT min Max RT min Enable peak threshold of largest peak By height L By area Only select top peaks Select the top By height By ara 1 In the Find the Peaks area choose a sensitivity level In selecting the degree of sensitivity you define how extensively the peak detector algorithm searches for low level peaks The High ICIS peak detection algorithm is designed for MS data and has superior peak detection efficiency at low MS signal levels The Standard Genesis peak detection algorithm is provided for backward compatibility with Xcalibur 1 0 studies 2 To look for peaks only in a certain range of the entire chromatogram select the Limit the Retention Time Range check box and specify a retention time RT range 3 To indicate whether to select peaks by relative height or area and the percentage of the highest peak that will result in compound selection select the Enable Peak Threshold check box To consider a peak for a processing method the Quan
197. gnal to Noise Remove peak Removes the peak displayed in the Qual pane Thermo Scientific QuanLab Forms 3 1 User Guide 229 5 Using the Production Mode Working in Data Review Spectra Pane reference and selected The Spectra pane displays the reference spectra and the spectra for the selected sample The top pane displays the reference spectra for the identified compound from the library the bottom pane displays the spectra for the selected peak 4 To zoom in on a peak 1 In the spectra plot drag the cursor to delineate a rectangle around the peak The delineated area expands to fill the view to help you examine the peak limits for enhanced review and confirmation 2 To restore the default view right click the chromatogram plot and choose Reset Scaling from the shortcut menu Qual Library 153 00 u Reference 80 spectra for ao Acenaphthene m 40 qu t 20 53 00 1400 39 00 51 00 EP 20 40 60 B 100 120 140 160 m z Qual Data 153 04 x per m nr Actual spectra for selected peak Relative Intensity amp oo c 5 3 37 151 03 ho 156 07 207 01 280 99 327 07 407 16 445 10 i 400 200 300 400 m z Peak AT min RSI MP mn entry sm eR em se Tan Im Isa 2Oycbheien one 355tinetyl k 23 00 dr gu Acenaphthene n im umar mos 92 9 59 Fonte 230 QuanLab Forms 3 1 User Guide Thermo Scientific Ranking Pane 5 Using the Production Mo de Working in Data Re
198. group parameter 124 Compounds page Master Method View 80 Compounds parameter Save Compound Datastore dialog box 34 Compounds That are Missing Quans dialog box 33 Configuration command 15 Configuration navigation pane 18 Confirming Ions page Peak detection settings 218 Confirming n Ion Ratio Flag parameter 239 Confirming n Ion Ratio parameter 239 Confirming n Manual Flag parameter 239 Confirming n Mass parameter 239 Confirming n Range parameter 239 Confirming n Response parameter 239 Constrain peak width parameter Genesis 100 ICIS 104 Continue to Method command 64 Copy down command 305 Correct surrogates parameter 140 Create Master Method dialog box 54 Create method parameter 50 Create PDF parameter Batch Template Editor 185 standard reports 135 Create XLS parameter 135 Thermo Scientific Create XML parameter 185 Batch Template Editor 185 standard reports 135 Curve type parameter Calibration 114 Method Template Editor 147 custom reports list of 5 CV Test 96 parameter 127 D dashboard parameters 14 Data Review view 200 Decimal places to be reported parameter 139 Default parameter 34 Delete compound from method command Blank page 126 Calibration page 122 ISTD page 127 Limits page 121 QC Check page 123 Solvent Blank page 128 Surrogate page 129 Delete condition parameter 310 Detection method parameter Genesis 100 ICIS 104 Detection page Master Method View 85 Detector parameter Detection 97 Development Batch
199. has added the library to the NIST software 6 Click Dismiss to close the message box The application adds the QED library to the NIST Libraries list in the Library Manager dialog box Thermo Scientific QuanLab Forms 3 1 User Guide 11 2 Getting Started Choosing a Mode Thermo Library Manager Manage libraries Convert Libraries MIST libraries NIST Add GEO NIST Library 7 Click Exit in the Thermo Library Manager dialog box 8 Start the QuanLab Forms application 9 Go to the Method Development mode 10 Click Method View in the navigation pane 11 Choose File gt New gt Method template from the main menu The QED NIST Library is listed in the Use These Libraries list on the Method Template Editor dentity the peaks Use these libraries NIST QED NIST Library Choosing a Mode When user security is enabled the dashboard provides the current user with options applicable to the role assigned to that user The following table shows the available modes for each user role Table 2 User roles and permissions Method User role Development Production Configuration Manager x x x IT Administrator x Supervisor x x Technician x QAQC x Note When user security is not enabled all modes are available to all users 12 OuanLab Forms 3 1 User Guide Thermo Scientific 2 Getting Started Choosing a Mode To choose a mode 1 From the dashboard click the mode in which you want to work Your da
200. he Absolute or Relative calculation approach for determining the acceptable ion ratio range Specifies the acceptable ion ratio range Displays or hides the peak labels Label Area Label Retention Time Label Height or Label Signal to Noise Displays peak information for the selected compound For example methyltestosterone Quan ion m z 267 10 285 20 Integration made Left RT 1 87 Area Apex RT ee Fight RT 2 20 Data File Thermo Scientific Thermo Scientific 5 Using the Production Mode Working in Data Review Table 52 Confirming lons shortcut menu Sheet 2 of 2 Command Description Reset scaling Resets the original scaling after a zoom operation Peak detection settings Opens the Peak Detection Settings dialog box for the selected compound See Peak Detection Settings on page 215 lon Overlay The Ion Overlay page represents an overlay of the entire ion set quantification and qualifying confirming for the selected sample and compound Use this page to graphically review the peak apex alignment and co eluting peak profiles RT 1 38 steroidat4 E m c m E m 3 d t 1 5 RT min 4 To zoom in on a peak 1 Drag the cursor to delineate a rectangle around the peak The delineated area expands to fill the view 2 To restore the method default view right click the chromatogram plot and choose Reset Scaling from the shortcut menu QuanLab Forms 3 1 User Guide 221 5 Using
201. he Method Development Mode Working with Master Methods Surrogate Use the Surrogates page to view or edit QC values for surrogate reporting The QuanLab Forms application makes the evaluation by comparing the calculated concentration for each surrogate compound in the sample to the range defined on this page On the Surrogate report the application flags the calculated values for surrogate compounds that exceed these limits Figure 31 Surrogate page General Compounds AAC Reports Blank ISTD Solvent Blank Surrogate Compound Theo Conc Min recovery Max recovery E Table 34 u parameters 2 Parameter Description RT Retention time The time after injection at which the compound elutes The total time that the compound is retained on the GC column Compound The compound name Theo Conc Values for each surrogate compound that represent the expected theoretical concentration of that compound in the sample You can apply or not apply the dilution factor for a sample to the calculated surrogate concentrations using the Correct Surrogates option on the Reports page See Specifying Report Flag Options on page 136 Min recovery 96 A range of the allowable minimum recovery percentage and the maximum recovery percentage that can be determined b Max recovery 96 Y P 5 w comparing the observed calculated concentration in the analysis to the expected concentration Each surrogate can have
202. he Production navigation pane opens 2 From the Production navigation pane click Local Method The Local Method View for the currently selected batch opens Local methods are named BatchName MasterMethod Name You can edit many of the method parameters in a local method just as you would edit a master method See Editing a Master Method on page 70 3 Enter any local changes to the method 4 Choose File Save 5 To process the batch or create new reports with the edited local method return to the Batch View and submit the batch QuanLab Forms 3 1 User Guide Thermo Scientific Thermo Scientific 5 Using the Production Mode Working in the Local Method View Figure 54 Local Method View page Reports Lab name i hermaFisher Laboratory Injection volume Instrument methad Anabolic steroids Breakdown method Qualitative peak processing template Background subtraction range option Number of scans to subtract Stepoff value Set chromatogram reference sample Set Reference sample Select 4 To create a method template 1 Click Production from the dashboard or the navigation pane The Production navigation pane opens 2 From the Production navigation pane click Local Method The Local Method View for the currently selected batch opens Local methods are named BatchName_MasterMethodName 3 From the main menu choose File gt New gt Method Templ
203. he comparison range around the check standard responses if a check standard is available in the batch If no check standard is available the application tests against the initial calibration The minimum and maximum drift in minutes for the internal standards to define an acceptable range For check standards the QuanLab Forms application compares the retention time of each internal standard in each sample to a range around the average of the retention times of that compound in all of the calibration standards For all other samples the application calculates the comparison range around the check standard retention times if a check standard is available in the batch If no check standard is available the application tests against the initial calibration Coefficient of Variation test Copies the selected column value to all rows in that column For detailed instructions about using the Copy Down command see Appendix B Using Copy Down and Fill Down Displays or hides the RT column in the compound list Removes the selected compound from the current master method QuanLab Forms 3 1 User Guide 127 4 Using the Method Development Mode Working with Master Methods Solvent Blank Use the Solvent Blank page to view or edit C C values for solvent reporting The evaluation is made by comparing the calculated response for each compound in the sample to the maximum response defined on this page On the Solvent Blank report the Qu
204. heck box You can disable a user logon without deleting the user s information Follow the instructions Io edit user information on page 21 7 Do one of the following F rm e When all the user information is correct click the Save Changes icon E The QuanLab Forms application adds the new user to the User Listing table and the parameters in the User area are unavailable E To discard all information and not create a new user from the parameter values you entered click che Cancel Changes icon m All information is discarded and the parameters in the User area are unavailable To edit user information 1 In the User Listing table select a user User Listing Account Phone EL Username Hole Tien ber Email Address Enabled aw UAUL WALL 2 3 soos sea 7 I 5 s s E s lt s Note Clicking anywhere in the row selects the user The user information populates the parameter fields in the User area 2 Click the Edit User icon QuanLab Forms 3 1 User Guide 21 3 Using the Configuration Mode User Administration The parameters in the User area are enabled User Fole TA 408 123 4567 Password SITES Pi smithreithermofisher cord at rag John Smith Enabled 3 Edit any of the parameter values If you are editing your own user name the Enabled check box is unavailable because you cannot make your own account unavailable 4 Do one of the fo
205. hloroethoxy methane 0 500 1 000 1 000 160 000 0 500 2 4 Dichlorophenol CCC 0 500 1 000 1 000 160 000 0 500 1 2 4 Trichlorobenzene 0 500 1 000 1 000 160 000 0 500 Naphthalene 0 500 1 000 1 000 160 000 0 500 p Chloroaniline 0 500 1 000 1 000 160 000 0 500 2 6 Dichlorophenol 0 500 1 000 1 000 160 000 0 500 Hexachloropropene APP9 0 500 1 000 1 000 160 000 0 500 Hexachlorobutadiene CCC 0 500 1 000 1 000 160 000 0 500 N Nitroso di N butylamine 0 500 1 000 1 000 160 000 0 500 4 Chloro 3 methylphenol CCC 0 500 1 000 1 000 160 000 0 500 Safrole_APP9 0 500 1 000 1 000 160 000 0 500 2 Methylnaphthalene 0 500 1 000 1 000 160 000 0 500 Hexachlorocyclopentadiene SPCC 0 500 1 000 1 000 160 000 0 500 1 2 4 5 Tetrachlorobenzene 0 500 1 000 1 000 160 000 0 500 2 4 5 Trichlorophenol 0 500 1 000 1 000 160 000 0 500 2 4 6 Trichlorophenol CCC 0 500 1 000 1 000 160 000 0 500 2 fluorobiphenyl sur 0 500 1 000 1 000 160 000 0 500 Isosafrole APP9 0 500 1 000 1 000 160 000 0 500 2 Chloronaphthalene 0 500 1 000 1 000 160 000 0 500 Thermo Scientific QuanLab Forms 3 1 User Guide 285 A Reports sample Standard Reports Method name Master method name Current calibration file Assay type Inj vol Instrument method Tune Breakdown method Groups DDT Breakdown 4 4 DDE 4 4 DDD p p DDTs EC25B 8level 322010 a EPAMethod8270B 8level EPAMethod8270B 8level EC25B 8level 322010 a calx Robustness lon range calc method 1 000 TargetsSplit DFTPPSplit
206. hod Tune Breakdown method QAQC Method Validation Compound N Nitrosodimethylamine Pyridine_RCRA 2 Picoline N Nitrosomethylethylamine_APP9 Methyl_methanesulfonate 2 fluorophenol sur N Nitrosodiethylamine_APP9 Ethyl_methanesulfonate phenol d5 sur Phenol CCC Aniline Bis 2 chloroethyl ether Pentachloroethane 2 chlorophenol 1 3 Dichlorobenzene 1 4 Dichlorobenzene CCC Benzyl_alcohol 1 2 Dichlorobenzene 2 methylphenol Bis 2 chloroisopropyl ether N Nitrosopyrrolidine_APP9 3 Methylphenol amp 4 methylphenol Acetophenone N Nitroso di N propylamine SPCC o toluidine_APP9 Hexachloroethane nitrobenzene d5 sur Nitrobenzene N Nitrosopiperidine Isophorone 2 Nitrophenol CCC 2 4 Dimethylphenol Bis 2 chloroethoxy methane 2 4 Dichlorophenol CCC 1 2 4 Trichlorobenzene Naphthalene p Chloroaniline 2 6 Dichlorophenol Hexachloropropene APP9 Hexachlorobutadiene CCC N Nitroso di N butylamine 4 Chloro 3 methylphenol CCC Safrole APP9 2 Methylnaphthalene Hexachlorocyclopentadiene SPCC 1 2 4 5 Tetrachlorobenzene 2 4 5 Trichlorophenol 2 4 6 Trichlorophenol CCC 2 fluorobiphenyl sur Isosafrole APP9 2 Chloronaphthalene EC25B 8level 322010 a EPAMethod8270B 8level EPAMethod8270B 8level EC25B 8level 322010 a calx Robustness 1 000 TargetsSplit DFTPPSplit 296 QuanLab Forms 3 1 User Guide lon range calc method Method Report Theo Conc 40 000 40 000 40 000 40 0
207. hortcut menu Copy down Display retention time column Delete compound from method Description Limit of reporting Also called cutoff in some industries This is the highest amount that can be reported as determined by each laboratory s standard operating practices Upper limit of linearity This is usually the highest calibrator amount The highest amount of a substance that does not leave a residual amount in the instrument If a substance has a carryover limit of 5 amounts higher than 5 usually dirty the instrument and leave residue behind tainting the following sample A carryover limit of less than 5 does not leave any residual amounts of the substance Copies the selected column value to all rows in that column For detailed instructions about using the Copy Down command see Appendix B Using Copy Down and Fill Down Displays or hides the RT column in the compound list Removes the selected compound from the current master method QuanLab Forms 3 1 User Guide 121 4 Using the Method Development Mode Working with Master Methods Calibration Use the Calibration page to define acceptable criteria for initial calibration The QuanLab Forms application makes the evaluation by comparing the initial calibration results for each compound found in the sample to the values defined on this page On the Calibration report the application flags the calculated values for internal standard compounds that exceed these
208. icoline N Nitrosomethylethylamine_APP9 Methyl_methanesulfonate 2 fluorophenol sur N Nitrosodiethylamine_APP9 Ethyl_methanesulfonate phenol d5 sur Phenol CCC Aniline Bis 2 chloroethyl ether Pentachloroethane 2 chlorophenol 1 3 Dichlorobenzene 1 4 Dichlorobenzene CCC Benzyl_alcohol 1 2 Dichlorobenzene 2 methylphenol Bis 2 chloroisopropyl ether N Nitrosopyrrolidine_APP9 3 Methylphenol amp 4 methylphenol Acetophenone N Nitroso di N propylamine SPCC o toluidine APP9 Hexachloroethane nitrobenzene d5 sur Nitrobenzene N Nitrosopiperidine Isophorone 2 Nitrophenol CCC 2 4 Dimethylphenol Bis 2 chloroethoxy methane 2 4 Dichlorophenol CCC 1 2 4 Trichlorobenzene Naphthalene p Chloroaniline 2 6 Dichlorophenol Hexachloropropene APP9 Hexachlorobutadiene CCC N Nitroso di N butylamine 4 Chloro 3 methylphenol CCC Safrole APP9 2 Methylnaphthalene Hexachlorocyclopentadiene SPCC 1 2 4 5 Tetrachlorobenzene 2 4 5 Trichlorophenol 2 4 6 Trichlorophenol CCC 2 fluorobiphenyl sur Isosafrole APP9 2 Chloronaphthalene 2 Nitroaniline 1 4 Naphthoquinone APP9 Dimethyl phthalate 1 3 Dinitrobenzene app9 2 6 Dinitrotoluene Method Report EC25B 8level 322010 a EPAMethod8270B 8level EPAMethod8270B 8level EC25B 8level 322010 a calx Robustness 1 000 TargetsSplit DFTPPSplit 294 QuanLab Forms 3 1 User Guide lon range calc method Theo Conc 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 000 0 00
209. ientific Automatically create the master method parameter 60 Available Methods parameter 188 Available Templates parameter 188 background subtraction options 74 Background subtraction range option parameter 78 Baseline window parameter 104 Batch Level Report parameter 46 Batch view 165 batches development batch 155 Production mode 165 Best match method parameter 147 Blank page Master Method View 125 Breakdown method parameter General page 78 Breakdown page Master Method View 124 Breakdown sample type defined 199 C call caln parameter 116 Calibration Curve page Peak detection settings 216 Calibration Levels page Master Method View 115 Calibration method parameter 147 Calibration page Master Method View 114 Calibration page QAQC page Master Method View 122 calibration standard Cal Std sample type definition 199 Cancel changes parameter 24 Carryover limit parameter 121 CAS No parameter 85 Category parameter Acquisition List 82 Compound datastore 35 caution flags 203 Chemical Formula parameter Acquisition List 82 Compound datastore 35 QuanLab Forms 3 1 User Guide 311 Index C Chromatogram Intensity Scale parameter 41 Collision Energy parameter precursor Acquisition List 83 Compound datastore 36 color coding Compound Datastore 36 comma separated values defined 2 commands Add a mass as new confirming ion 112 Add Compound 32 Add Group 131 Add this mass to existing quan mass ranges 111 Add to CDS 63 Add T
210. ier can be any text string In the Sample Name column type a name The name can be any text string In the Comment column type a comment The comment can be any text string Note The QuanLab Forms application requires at least one of these fields to acquire a sample When the batch begins acquisition it discards any sample that does not have a value in at least one of these fields Follow these procedures Thermo Scientific To simplify the sample list To add samples to the batch To remove samples from the batch To insert samples into the batch To copy a sample To move a sample up or down in the sample list To browse in a raw data file QuanLab Forms 3 1 User Guide 189 5 Using the Production Mode Working in Batch View To simplify the sample list Select the Quick Mode check box In Quick Mode the Batch Specification page displays only the following columns Sample Type Sample ID Injection Volume e Conversion Factor Note The shortcut menu and its functions are not available when Quick Mode is selected To add samples to the batch 1 Right click and choose Add Sample from the shortcut menu or click the add sample icon Tes The QuanLab Forms application adds a new Unknown sample to the end of the sample list 2 In the Filename column for each sample type a file name Note Alternately you can right click and choose Browse in Raw File from the shortcut menu
211. ies use In a single software package the QuanLab Forms application supports a focused workflow for specific non bioanalytical laboratory use instrument control and method development functionality The QuanLab Forms application is the primary application for the ISQ single quadrupole and the TSC Quantum XLS triple quadrupole mass spectrometers The QuanLab Forms application can export SRM data in xml format so that other applications can import the files into their databases The QuanLab Forms application can import the following file types Sample lists in csv or xml format Processing pmd and instrument meth method files from the Xcalibur data system Compounds from xml files that use the datastore format Batches or methods from the LabForms 2 5 application or later versions The QuanLab Forms application checks the accuracy and precision of data against systems that have previously been certified against a standard processing program such as the Statistical Analysis System SAS Thermo Scientific QuanLab Forms 3 1 User Guide 1 1 Introduction About the QuanLab Forms Application 2 Supported File Types The QuanLab Forms application supports the following file types Comma separated values csv A textual representation of value fields that are denoted as separated from a stream of alpha numeric values that may be associated by a comma Extensible Markup Language xml A generic framework for storing
212. iew To identify specific compounds or groups of compounds 1 Select the Modify Calibrations or Active Compounds by Group check box The QuanLab Forms application replaces the Finish button with a Next button 2 Click Next The Calibration and Compound Selection page opens See Selecting Calibration Files and Compounds on page 196 Figure 47 Finish page Batch Wizard x Almost finished creating your batch C Modify Calibrations or Active Compounds by Group Please make sure the Batch name you want ix typed into the box below Batch name Cancel gt y N P Table 46 Finish parameters Sheet 1 of 2 Parameter Description Modify Calibrations or Enables the Next button that lets you access the Calibration and Active Compounds by Compound Selection page Group If you have already used the Calibration and Compound Selection page this option is not available Batch name Name of the current batch in the form MasterMethod Name MMDDYYYY _ QuanLab Forms 3 1 User Guide 195 5 Using the Production Mode Working in Batch View Table 46 Finish parameters Sheet 2 of 2 Parameter Description Back Returns you to the Batch Specification page where you can enter a sample ID sample name or comment You can also add or remove samples from the sample list or edit the column values for the samples See Specifying a Batch on page 189 Finish Saves the batch and di
213. ile fs int File Date fs int 5212008 a fs int fs int 5212008 a calx 5 21 2008 8 47 04 PM Min 7202349 50 00 27330552 50 00 14985 104 50 00 28124923 50 00 15855625 50 00 13752444 50 00 Min 4 20 0 25 5 71 0 25 7 71 0 25 9 35 0 25 12 28 0 25 13 74 0 25 Comment Injamt Calc amt 50 000 47 006 50 000 47 186 50 000 47 755 50 000 46 925 50 000 47 320 50 000 48 636 50 000 47 525 50 000 46 293 50 000 48 356 50 000 47 572 50 000 44 738 50 000 50 479 50 000 46 413 50 000 47 702 50 000 30 951 50 000 48 576 Max 21607048 150 00 81991657 150 00 44955313 150 00 84374768 150 00 47566875 150 00 41257333 150 00 Max 4 70 0 25 6 21 0 25 8 21 0 25 9 85 10 25 12 78 0 25 14 24 0 25 5 99 5 63 4 49 6 15 5 36 2 73 4 95 7 41 3 29 4 86 10 52 0 96 7 17 4 60 1 90 2 85 Page 1 of 2 15 00 15 00 15 00 15 00 15 00 15 00 15 00 15 00 15 00 15 00 15 00 15 00 15 00 15 00 15 00 15 00 Amt D Max Amt D Flag Pass Pass Pass Pass Pass Pass Pass Pass Pass Pass Pass Pass Pass Pass Pass Pass Sample Response 16845174 65021230 36089270 64155577 35263190 29857492 Sample RT 4 45 5 96 7 95 9 60 12 53 13 99 Thermo Scientific a WM c e O2 ea c o 2 ce OO kasar ef c O N Ce
214. ilename Sample name Comment Vial position Injection volume Instrument Method 10 0 Pesticides and Herbicides x T bho R 9 M Pesticides and Herbicides b m Pesticides and Herbicides ees NN Oo l j NN 1 Fiel SLM ie i n s Pesticides and Herbicides Pesticides and Herbicides Wes h Thermo Scientific OuanLab Forms 3 1 User Guide 157 4 Using the Method Development Mode Working with Development Batches Editing Samples in a Development Batch 158 A development batch requires fewer parameters than a real batch but the mechanism for managing the information is the same For detailed instructions about using the Copy Down or Fill Down commands to enter column values see Appendix B Using Copy Down and Fill Down Follow these procedures S To enter column values To resize or reorganize the columns To remove selected samples from the list To remove all samples from the list To enter column values Double click the Filename column and type a file name for the raw data file Optional Enter values for the Sample Name Sample ID or Comment columns Enter a vial position for each sample Enter an injection volume for each sample The minimum injection volume value allowed is 0 05 pL To enter an instrument method for each sample click the down arrow in the Instrument Method column and select a method from the list This list contains all the available instr
215. ime results for each internal standard compound in the sample to a specified range If all of your target compounds are set to external calibration mode or you have not identified any compounds as internal standards this page does not show any values Figure 29 STD page General Compounds JAQC Groups Reports I Calibration QC Check Breakdown Blank RT RT Compound Min recovery Z Max recovery z Min AT min Mas AT mir Table 32 STD parameters Sheet 1 of 2 Parameter Description RT Retention time The time after injection at which the compound elutes The total time that the compound is retained on the GC column Compound The compound name 126 QuanLab Forms 3 1 User Guide Thermo Scientific Thermo Scientific 4 Using the Method Development Mode Working with Master Methods Table 32 ISTD parameters Sheet 2 of 2 Parameter Min recovery 96 Max recovery 96 Min RT min Max RT min CV Test 96 Shortcut menu Copy down Display retention time column Delete compound from method Description The minimum and maximum percent recoveries for the internal standards to define an acceptable range For check standards the QuanLab Forms application compares the response of each internal standard in each sample to a range around the average of the responses of that compound in all of the calibration standards For all other samples the application calculates t
216. immediately if you selected a previously acquired raw file If the compounds in the raw data file you used to create the method are not in the Compound Datastore the QuanLab Forms application displays the compounds in the Edit Compound Dependent Parameters dialog box Edit compound dependent parameters Continue to Method Add to CD 5 10 Optional Select the compounds that you want to add to the compound datastore and 11 12 13 14 click Add to CDS The selected compounds are added to the current compound datastore Note To add these compounds to the datastore you must use the Add to CDS command before you continue to the method To use these compounds in your method and close the dialog box click Continue to Method All compounds found in the raw data file are used in your method The QuanLab Forms application displays the General page of the Master Method View From the Instrument Method list on the General page select an instrument method From the Breakdown method list select a breakdown method if different from your instrument method To save the new method choose File Save from the main menu For a detailed description of how to modify a master method see Editing a Master Method on page 70 56 QuanLab Forms 3 1 User Guide Thermo Scientific 4 Using the Method Development Mode Working with Master Methods To manually select compounds to create a method 1 From the Meth
217. inal state click Undo Changes 20 To apply the current selections do the following a Click Apply A message reminds you that you must restart the QuanLab Forms application before your report selections are reflected in the reports available for the Method Development and Production modes b To restart the QuanLab Forms application now click Yes or to remain on the Reports page click No To import new custom report types 1 Click Import 2 In the browser locate a Custom Reports xltm file and open the file The application writes the imported report to the following folder Thermo QuanLab Forms Templates Reports The Installed Reports pane adds the new report to the list 46 QuanLab Forms 3 1 User Guide Thermo Scientific 3 Using the Configuration Mode Application Configuration Figure 8 Custom Reports page Standard Reports Installed reports HighDensityS ampleR epartl Long HighD ensityS ampleH epartZLong HighDensityS ampleReportsLong HighD ensityS ampleH eport4 HighDensityS ampleH epartb Custom Reports Displayed reports Report name Batch level report Quantitation A eport Steroid nalysis Report Undo changes A Apply Table 11 Custom Reports parameters Sheet 1 of 2 ro Standard Reports Custom Reports Installed reports Displayed reports 22 Thermo Scientific Displays all available standard reports Displays all available custom reports All re
218. ini 2 406167 10 Real time elapsed min 2 406250 0 Repeat count 0 RTimin Figure 43 Queues page Status x Acquisition Instrument Devices Queues E Batch Queue 1 batch Ready Wij BatchB 7 samples Active E cal std 5 Complete e D K H al_std_10 Complete ER Ik cal std 20 Acquisition Complete E H cab std 50 Pending en B cal std 100 Pending 50 H unknown Pending B 40 W unknown Pending 30 Processing Queue Empty Ready 20 Reporting Queue Empty Ready is 0 5 1 0 1 5 2 0 RT min Thermo Scientific QuanLab Forms 3 1 User Guide 179 5 Using the Production Mode Working in Batch View Using a Batch Template Batches are created as a routine operation and because the nature and types of batches are often similar in some cases specified by laboratory operating procedure you can define a batch template that supplies the basic structure of a batch To create a new batch template 1 Choose New Batch Template from the application menu The Open Method dialog box opens where you can select a master method to use for your template Open Method Ed Select a Master Method for the Template Methad2D42 Method206 2 Select a master method and open the file The Batch Template Editor opens See Batch Template Editor on page 183 The editor uses the selected master method for the template Template method information ee Project ee a S
219. injection at which the compound elutes The total time that the compound is retained on the GC column Compound The compound name call calz User defined calibration levels for the compound Manage Calibration Defines values for each of the calibration level values for the levels selected compound Shortcut menu Copy down Copies the selected column value to all rows in that column For detailed instructions about using the Copy Down command see Appendix B Using Copy Down and Fill Down 116 QuanLab Forms 3 1 User Guide Thermo Scientific 4 Using the Method Development Mode Working with Master Methods Table 25 Calibration levels parameters Sheet 2 of 2 Parameter Description Display retention time Displays or hides the RT column in the compound list column Delete compound from Removes the selected compound from the current master method method QC Levels Use the QC levels page for a master method to define the standards for QC levels You can edit QC levels for master methods only The contents of this page are read only when you are editing a local method To specify OC levels and concentrations 1 Select the compound whose QC levels percentage test values and concentrations you want to define Compound Acetamiprid 1 Methyldodecylanine 2 In the QC Levels area type a name for the first QC level The QuanLab Forms application adds a new empty QC level row beneath the edited row 3
220. insert samples into the list 1 Select the sample above which you want to insert empty samples 2 Right click the sample list pane and choose Insert Sample from the shortcut menu or use the Insert Sample icon to insert multiple sample rows sample type sample level Sample ID 0 Mem o mm a cal std 20 ngul ca std 20 Cal Std To import samples into the list 1 Click Import The Sample Import Tool dialog box opens Sample import tool Import fram a file csv or ml repertis etenim appended to the end af the list From this dialog box you can import samples from a csv file or xml file 2 Click Browse and select a csv or xml file that contains the samples you want to import 3 From the Imported Samples Will be list select Appended to the End of the List or Inserted at the Selected Row 4 Click Import The Sample Import Tool dialog box closes and the QuanLab Forms application adds the specified samples to the Samples list Thermo Scientific QuanLab Forms 3 1 User Guide 167 5 Using the Production Mode Working in Batch View 4 To copy a sample 1 Select the sample you want to copy 2 Right click and choose Insert Copy Sample from the shortcut menu The QuanLab Forms application inserts the copy above the selected sample 4 Tore inject a sample 1 From the Samples list select the sample you want to re inject 2 Right click and choose Reinject this Sample from the shor
221. ion List 82 Compound datastore 35 Compound type Calibration 114 Identification 85 Compounds for group 124 Confirming n Ion Ratio 239 Confirming n Ion Ratio Flag 239 Confirming n Manual Flag 239 Confirming n Mass 239 Confirming n Range 239 Confirming n Response 239 Constrain peak width Genesis 100 ICIS 104 Correct surrogates 140 Create method 50 Create PDF Batch Template Editor 185 standard reports 135 Create XLS 135 Create XML 185 Batch Template Editor 185 standard reports 135 Curve type Calibration 114 Method Template Editor 147 CV Test 127 dashboard 14 Decimal places to be reported 139 Delete condition 310 Detection method Genesis 100 ICIS 104 Detector Detection 97 Display Mass Precision 41 Display Quan flags and legend 139 Display valid compounds only 139 Displayed Reports custom 47 Displayed Reports standard 44 Edit user 24 316 QuanLab Forms 3 1 User Guide Email Address 23 Enable peak threshold 147 Enable tune time tracking 140 Enable valley detection 100 Enabled 23 Energy Ramp Acquisition List 83 Compound datastore 36 Example 134 Exclude matching quan peaks 149 Expected RT Detection 96 Expected width 100 Export SRM data 51 Extend Calibrations 198 Filter Detection 97 Flag values above Carryover 139 Flag values above LOR 139 Flag values above ULOL 139 Flag values below LOD 139 Flag values below LOQ 139 Flag values between LOD and LOQ 139 Full name 23 Groups Breakdown page 124 Impo
222. ion to select potential quantification and confirming ions and a reference mass spectrum for the compound A master method contains a list of compounds and an initial set of information for detecting processing and reporting those compounds Follow these procedures To automatically select compounds to create a new method To manually select compounds to create a method 4 To automatically select compounds to create a new method 1 From the Method View task pane click Create Method Create method amp Open method Export SRM data Recent Files Thermo Scientific QuanLab Forms 3 1 User Guide 53 4 Using the Method Development Mode Working with Master Methods The Create Master Method dialog box opens Create Master Method Method Forge Use Method Forge Performs peak detection against a raw data file i Performs library lookup if requested Import Xcalibur Processing Method Import Xcalibur Pr Imports a previously created processing method finding configured compounds and reference spectra Associate Raw Data File Creates a blank master method and associates a Associate a raw data file raw data file allowing manual peak selection Select Compounds from a compound datastore Creates a blank master method and displays the configured compound datastore allowing compound selection MES ZZ Select compounds from CDS 2 Select Use Method Forge 3 Click OK The Method Forge dialog box op
223. iristrator ee Technician M Wem emm 1 1 Tg Tenn LRL Thermo Scientific IT Administrator Table 5 User Administration parameters Sheet 1 of 2 Security Groups User Listing Username Role Account Number Phone Number Email Address Enabled User Username Role Password Full name Account number All permission levels defined in the QuanLab Forms application For detailed descriptions of user permissions see User Roles on page 25 User logon names The security group that defines user permissions User account numbers User telephone numbers User e mail addresses Available or unavailable status for the user account Logon name for this user Security group that defines this users permissions Logon password for this user The users actual name Optional account number for this user OuanLab Forms 3 1 User Guide 23 3 Using the Configuration Mode User Administration 24 Table 5 User Administration parameters Sheet 2 of 2 Parameter Phone number Email address Enabled Icon Function Add user Remove user F ea Edit user Save changes Cancel changes QuanLab Forms 3 1 User Guide Description Optional telephone number for this user E mail address for this user Used to notify user of a randomly generated password Allows or disallows access for this user When this user is currently logged on disallowing takes effect after the user logs
224. irmation message _Or a Click the Print Report icon C The Print dialog box for your default printer opens b Follow the typical procedure to print from your printer Landscape reports are automatically rotated to fit the paper To export a report Select the report you want to print from the Select a Report list Click the Export Report icon mm The Export Report dialog box opens Locate the folder where you want to write the report file and click Save The QuanLab Forms application writes the Crystal Reports rpt or custom reports file to the specified folder To search for text in a report Select a report from the Select a Report list Click the Find Text icon ifi The Find Text dialog box opens Enter your text and click Find Next When the QuanLab Forms application locates the text it encloses the text in a red box sample ID APHOO1 APHOO2 x PHOOS QuanLab Forms 3 1 User Guide 233 5 Using the Production Mode Working in Report View 234 To enlarge the report text 1 Select a report from the Select a Report list i 2 Click the Zoom icon Ki and select a zoom scale QuanLab Forms 3 1 User Guide Page Width Whole Page 400 30s es 150 100 Fos aU eoo Customize Thermo Scientific Report View cm Batch Report Figure 52 Report View page 5 Using the Production Mode Working in Report View Lab name Thermo Fish
225. irming ion peak and the quantification ion peak Thermo Scientific QuanLab Forms 3 1 User Guide 113 4 Using the Method Development Mode Working with Master Methods Calibration Use the Calibration page to set or edit the mathematical model used for preparing the initial calibration evaluation for one or more calibration standards Each target compound can have its own initial calibration settings independent of the other compounds You can modify the calibration approach on this page or in Production mode when you view the results of an actual calibration batch Figure 21 Calibration page General i Compounds HAB Groups Reports Acquisition List Identification Detection Calibration Calibration levels QC levels DER RT Compound Compound type ome dud m Origin Weighting Units ISTE Amount Table 24 Calibration parameters Parameter Description RT Retention time The time after injection at which the compound elutes The total time that the compound is retained on the GC column Compound The compound name Compound type Displays the compound type as an internal standard an external standard or a target compound Standard type Specifies Internal or External standards Response via The use of area or height Curve type Specifies Linear Quadratic or AverageRF curve types Origin Theorigin treatment as Ignore Include or Force The Origin and Weighting columns are
226. ist Note This function is not available when Quick Mode is selected To insert samples into the batch Select the sample above which you want to insert a new sample Right click and choose Insert Sample from the shortcut menu The QuanLab Forms application inserts a new Unknown sample above the selected sample Note This function is not available when Quick Mode is selected To copy a sample Select the sample you want to copy Right click and choose Insert Copy Sample from the shortcut menu The QuanLab Forms application inserts the copy above the selected sample Note This function is not available when Quick Mode is selected To move a sample up or down in the sample list Select the sample you want to move Right click and choose Move Sample Up or Move Sample Down from the shortcut menu The QuanLab Forms application moves the selected sample up or down one row in the sample list Note This function is not available when Quick Mode is selected QuanLab Forms 3 1 User Guide 191 5 Using the Production Mode Working in Batch View To browse in a raw data file 1 Double click the Filename column or right click and choose Browse in Raw File from the shortcut menu A dialog box opens where you can select a raw data file to use for the sample You can also browse in multiple raw data files to create multiple samples 2 Locate the raw data file to use for the sample and
227. iter tags at these locations and automatically updates the peak values area height and so forth in the result set progesterone RT 3 19 ste RT 3 20 hioc 711687 oe MH 69491 11 SH IHF k Relative Intensity Manually added 3 base points RT min To remove a manually created peak Right click the chromatogram plot and choose Remove Peak from the shortcut menu The QuanLab Forms application removes the manually added peak To zoom in on a peak In the chromatogram plot drag the cursor to delineate a rectangle around the peak The delineated area expands to fill the view to help you examine the peak limits for enhanced review and confirmation To restore the method default view right click the chromatogram plot and choose Reset Scaling from the shortcut menu To change the displayed information for detected peaks Right click the chromatogram plot and pause the cursor over Peak Labels Choose to display labels for the peak retention time peak height peak area or signal to noise The label types in the list are selected for displayed labels and cleared for labels that are not displayed To remove a label select the label type again and clear it Label settings are globally applied to quan peaks confirming peaks and internal standard peaks Note The labels do not always update on all peak displays To update all labels select a different compound then reselect the compound
228. ith this Spectrum from the shortcut menu To change the quantitation mass used for a quan peak Click a peak in the chromatogram pane The mass spectrum for the peak is displayed in the spectrum pane In the spectrum pane pause the cursor over the m z value for an ion A red box around the ion s m z value indicates that the ion is selected QuanLab Forms 3 1 User Guide 107 4 Using the Method Development Mode Working with Master Methods 3 Right click to display the shortcut menu 4 Pause the cursor over Set This Mass as Quan Mass and choose one of the following commands Dont Update Ion Ratios Update Ion Ratios Using this Reference Spectrum Quan peak m z165 82 Original quan peak mass ity haolute Intens 4 8 5 0 5 2 5 4 RT mini NL 656115 BP 200 78 Detect Relative Intensity E o Apply background subtraction to peak and set as reference spectrum Update confirming ion ratios with this spectrum Don t update ian ratios Update ion ratios using this reference spectrum New quan peak mass 4 8 5 0 RT min Spectrum 7 NL 656115 BP 200 78 E m Relative Intensity hi o 108 QuanLab Forms 3 1 User Guide Thermo Scientific 4 Using the Method Development Mode Working with Master Methods To add ions together to get an accumulated signal 1 Pause the cursor over the m z value for an ion in the Spectrum pane A red box around the ion
229. ive View report values In addition to the common values the following reports display additional active view features Blank Report Active View values High Density 1 and High Density 1 Long Report Active View values High Density 2 and High Density 2 Long Report Active View values High Density 3 and High Density 3 Long Report Active View values Internal Standard Report Active View values on Ratio Failure Report Active View values Manual Integration Report Active View values QC Report Active View values Quantitation Report Active View values Sample Report and Sample Report Long Active View values Solvent Blank Report Active View values Table 59 Common Active View report values Column Description Status The status of the reported compound A yellow caution sign indicates one of the following conditions The compound was manually integrated Any of the confirming peaks was manually integrated The compound has quan flags The compound has a QAQC failure A green check mark indicates that none of these conditions exist When the compound is an internal standard warning flags are displayed only on the internal standard report Compound name Alphanumeric name assigned to the compound Compound type Target Compound Internal Standard or Surrogate Thermo Scientific QuanLab Forms 3 1 User Guide 241 5 Using the Production Mode Working in Report View Table 59 Common Active View
230. k or Solvent Blank The Quan Flag column is not used for Manual Integration reports Manual Flags Indicates manually integrated peaks M indicates a manually integrated quan peak mindicates a manually integrated confirming peak Depending on the selected report the active view page contains any or all of the following parameters Quan peak m z Mass to charge ratio for the selected quantitation peak Total response The sum of all Quan Peak Response values for the compound Quan peak response 238 QuanLab Forms 3 1 User Guide Response of the quan peak Thermo Scientific Thermo Scientific 5 Using the Production Mode Working in Report View Table 58 Active View parameters Sheet 3 of 4 Parameter Quan peak RT Theoretical amount Concentration Confirming n Mass Confirming n Response Confirming z Manual Flag Confirming z Ion Ratio Flag Confirming z Ion Ratio Confirming z Range Retention Time Quan mass Response Injection concentration Injection Units Sample Concentration Sample Units Qlon RT Manual Integration reports m z Method RT Method Peak Height Description Retention time for the quan peak Theoretical amount of the compound Reports N A when not applicable Mass of the confirming peak Response of the confirming peak Indicates a manually integrated confirming peak Indicates that the ion ratio is out of range Actual ratio of the co
231. k box 4 To display only valid compounds select the Display Valid Compounds Only check box 136 QuanLab Forms 3 1 User Guide Thermo Scientific 4 Using the Method Development Mode Working with Master Methods To specify user interface options User Interface Options Shade row when sample iz outside of evaluation criteria MI Separate ton overlay display Use alternate calibration report Farmat d Display Quan flags and legend A 1 To shade a compound row on any of the reports if a value fails one of the criteria used for evaluation select the Shade Row when Sample is Outside of Evaluation Criteria check box 2 To separate the ion overlay pane from the confirming ion plots select the Separate Ion Overlay Display check box 3 To use an alternate format for the Calibration Report designed to print more concisely and limit the report to a maximum of 7 calibration standards select the Use Alternate Calibration Report Format check box 4 To display flags and a legend on high density reports select the Display Quan Flags and Legend check box To specify quantitation flag options Huan Flag Options g values below LOD g values below LOG alues above LOR alues above ULOL alues above Carpower ag values between LOD and LOG Select the values you want to display in the report Values are above or below the limits defined on the Quan page These flags appear on a variety of reports and are defined in the
232. k for a peak apex View width min Viewable size of the ion chromatogram display Changing the view width does not affect the process of peak detection the QuanLab Forms application uses it only for graphical display 96 QuanLab Forms 3 1 User Guide Thermo Scientific Thermo Scientific 4 Using the Method Development Mode Working with Master Methods Signal Use the Signal page to define the detector and its parameters as you display each chromatogram trace Figure 16 Signal page Quan peak Confirming peak 1 465 30 gt 419 76 465 30 gt 420 39 nr m cn m oh cn m Relative Intenaity e Relative Intensity u e WM D GQ c oup D Bi te RR D Q D RT min RT min Times Detector Detector i UEP c SRM msz 465 30 eidz3 00 s LER c SRM ms2465 30 amp cid23 00 x w mz 413 76 d mz 420 39 Table 19 Signal parameters Sheet 1 of 2 Parameter Description Detector MS Mass spectrometers Analog Supplemental detectors for example FID ECD AD card If you have a detector not under data system control you can capture the analog signal and convert it to digital using an interface box for example SS420X for storage in the raw file Filter Represents a particular data acquisition channel For example the filter option c Full ms 35 00 500 00 represents a positive ion centroid signal acquired in single stage full scan mode from m z 35 to 500 Trace Represents a
233. lative Intensity Relative intensity Relative Intensity 6 8 0 F 5 2 5 4 5 6 5 8 RT min RT min RT min N Nitrosodimethylamine Qual m z 42 00 Qual m z 43 00 1 4 DICHLOROBENZENE DA IS Area 668441 Area 300677 Quan m z 152 00 Quan m z 74 00 Total Area 510363 Peak Area 510363 Range 93 50 153 50 Range 28 56 88 56 Total Area 3099422 Peak Area 3099422 RT 5 57min 5 57 Amount 40 000 ng uL Ratio 130 97 Ratio 58 91 RT 2 54min 2 54 Amount 9 764 ng uL TAmount 10 000 ng uL Relative Intensity Relative Intensity Relative Intensity Relative intensity 2 4 2 6 2 8 3 0 nm a nme T RT min RT min Pyridine RCRA Qual m z 52 00 Qual m z 51 00 1 4 DICHLOROBENZENE DA IS Quan m z 79 00 Area 347313 Area 444492 Quan m z 152 00 Total Area 1011753 Ratio 34 33 96 Ratio 43 93 96 Total Area 3099422 Peak Area 1011753 Range 4 04 96 64 04 96 Range 14 12 96 74 12 96 Peak Area 3099422 RT 2 60min 2 59 RT 5 57min 5 57 Amount 9 028 ng uL Amount 40 000 ng uL TAmount 10 000 ng uL 336 100 35 100 u Relative Intensity Relative Intensity Relative Intensity Relative Intensity 352 351 356 3 10 315 329 349 361 372 o 305 3 16 324 352 355 0 72 0 3 0 3 2 3 4 3 6 3 0 3 2 3 4 3 6 3 0 3 2 3 4 3 6 RTimin RTimin RTimin RTimin 2 Picoline Qual m z 66 00 Qual m z 92 00 1 4 DICHLOROBENZENE D4_ IS Quan m z 93 00 Area 299696 Area 284622 Quan m z 152 00
234. limit b Blank s Solvent blank Thermo Scientific Filename 342010_a004 Relative Intensity Qual m z 52 00 Area 22781 Ratio 7820 38 Range 4 04 64 04 Relative Intensity 3 8 4 0 RT min Qual m z 79 00 Area 1315803 Ratio 1130 94 96 Range 66 23 96 126 23 96 Relative Intensity RT min Qual m z 64 00 Area 1226993 Ratio 27 47 96 Range 20 27 96 37 64 96 Method Cali File File Date Sample Name 3 4 2010 12 33 49 PM Relative Intensity Qual m z 51 00 Area 8792 Ratio 3018 07 96 Range 14 12 96 74 12 96 Relative Intensity 3 8 4 0 4 2 RTimin Qual m z 65 00 Area 791342 Ratio 680 16 Range 0 00 46 73 Relative Intensity Qual m z 92 00 Area 1649711 Ratio 36 93 Range 19 34 35 92 R Relative Intensity A Reports sample Standard Reports Page 1 of 35 March48270B_8level_342010_a_EPAMethod8270B_8level EPAMethod8270B 8level EC25B 8level 322010 a March48270B 8level 342010 a calx 2 61 342010 s0D4 2 4 2 6 2 8 3 0 RTimin RT 4 04 342010 _ 2004 Relative Intensity un o 3 8 4 0 4 2 4 4 RTimin RT 4 02 342010 _ 2004 Relative Intensity un o 3 8 4 0 4 2 RTimin QuanLab Forms 3 1 User Guide 279 A Reports sample Standard Reports Internal Standard Report Internal Standard Summary Report Lab name Thermo Fisher Laboratory Page 1 of 1 Instrument Th
235. llowing When all the user information is correct click the Save Changes icon cy The QuanLab Forms application adds the new parameter values to the User Listing and the parameters in the User area are unavailable a a e To discard all changes and not save the edits click the Cancel Changes icon m All changes are discarded and the parameters in the User area are unavailable 4 To remove a user 1 In the User Listing table select a user Note Clicking anywhere in the row selects the user The user information populates the parameter fields in the User area 2 Click the Remove User icon ca If you select your current user name the Remove User icon is unavailable You cannot remove yourself 3 When prompted confirm that you want to remove this user If the user is currently logged on to the QuanLab Forms application the user s current session is not affected 4 Click OK Note Rather than completely removing the user you can disable a user logon without removing all the user information from the system Follow the instructions To edit user information on page 21 22 QuanLab Forms 3 1 User Guide Thermo Scientific 3 Using the Configuration Mode User Administration Figure 3 User Administration view User Administration Security Groups v User Listing lt All groups Username Role IT Administrator mama Account Humber Phone Number Email Address Enabled Manage u IT Adm
236. lopment Batch In a development batch you can submit the entire batch for acquisition or submit only selected samples Follow these procedures To acquire selected samples To acquire the batch To open the Qual Browser To acquire selected samples Select the samples you want to acquire Right click and choose Submit Selected Samples from the shortcut menu or click the Submit Selected Samples icon EH The QuanLab Forms application creates a raw data file for each selected sample It writes the raw files and all temporary working files to the following folder Thermo QuanLab Forms Temp When the acquisition is complete the application deletes all the temporary working files Only the raw files and a MethodDevelopment sld file remain in the folder If a sample is acquired more than once the subsequent raw data files are time stamped with the acquisition time To acquire the batch Right click and choose Submit Batch from the shortcut menu or click the Submit Batch icon ER The QuanLab Forms application creates a raw data file for each sample in the batch and an sld method file The QuanLab Forms application writes the raw data files the sld method file and all temporary working files to the specified folder When the acquisition is complete the application deletes all the temporary working files Only the raw files and a MethodDevelopment sld file remain in the folder If a sample is acquired more than
237. m to determine the noise level The ICIS peak detection algorithm uses this value In general this algorithm is more accurate in analyzing the noise than the INCOS Noise algorithm but the analysis takes longer The minimum number of scans required in a peak The ICIS peak detection algorithm uses this value Range 0 to 100 scans Default 3 The minimum separation in scans between the apexes of two potential peaks This is a criteria to determine if two peaks are resolved The ICIS peak detection algorithm uses this value Range 1 to 500 scans Default 10 QuanLab Forms 3 1 User Guide 105 4 Using the Method Development Mode Working with Master Methods Table 21 Detect parameters for High ICIS Sheet 3 of 3 Parameter Description Area tail extension The number of scans past the peak endpoint to use in averaging the intensity The ICIS peak detection algorithm uses this value Range 0 to 100 scans Default 5 Area scan window The number of allowable scans on each side of the peak apex A zero value defines all scans peak start to peak end to be included in the area integration Range 0 to 100 scans Default 0 RMS Specifies that the QuanLab Forms application calculate noise as RMS By default the application uses Peak To Peak for the noise calculation RMS is automatically selected if you manually determine the noise region 106 QuanLab Forms 3 1 User Guide Thermo Scientific 4 Using the Method Development Mod
238. mation Project The top level project for the batch Subproject The lower level project for the batch Method The master method to use for the batch The Select Method button opens the Open Method dialog box where you can select a master method for the batch template Assay Type The name for the analysis type to be targeted by the method The assay type associates the method with the analysis of a compound or specific class of compounds for example an assay type of PAH might be used for the analysis of Polynuclear Aromatic Hydrocarbons The QuanLab Forms application uses this assay type in the batch template You can also select an appropriate combination of method and batch template Column values 184 QuanLab Forms 3 1 User Guide Thermo Scientific 5 Using the Production Mode Working in Batch View Table 43 Batch Template Editor parameters Sheet 2 of 2 Parameter Sample type Sample level Sample ID Sample name Comment Repeat sample count Standard Report Name Print Create PDF Create XML Custom Report Name Print Create XLS Batch Level Report Name Print Create XLS Compound Active Status Compound name Active Description Defines how the QuanLab Forms application processes the sample data Each sample is classified as one of the following sample types Breakdown Cal Std Matrix Blank QC Std Solvent Blank Unknown Unknown Qual The level defined for a calibration sample or quality control
239. me display 177 Recent Files parameter master methods 51 Reference compound parameter 85 reference spectra 230 Remove user parameter 24 Report concentration parameter 139 report flag options specifying 136 report formats specifying 132 Report Name parameter Batch Template Editor 185 custom reports 135 standard reports 134 Report noise as parameter 102 Report Title parameter standard reports 134 Report View 232 reports Thermo Scientific Index 0 configuring 42 flags defined 254 listed 4 Production mode 232 sample PDFs 256 viewing landscape in PDF 256 Reports page editing 132 Reports page Master Method View 132 Reset scaling command 112 Response parameter 239 Response via parameter Calibration 114 Method Template Editor 148 Retention Time parameter 239 RMS parameter 106 Role parameter 23 RT parameter Acquisition List 83 Calibration 114 Calibration levels 116 Calibration page 122 Compound datastore 36 Identification 85 ISTD page 126 Limits page 120 Matrix Blank page 125 QC Check page 123 QC levels page 119 Solvent Blank page 128 Surrogate page 129 S S N threshold parameter 100 Sample comment parameter 61 Sample Concentration parameter 239 Sample file parameter 237 sample types defined 199 Sample Units parameter 239 Save As Compound Datastore command 33 Save changes parameter 24 Save Compound Datastore command 33 Save Compound Datastore dialog box 34 Select a custom template par
240. method and manual integration settings with each compound in each file These settings can result in a different set of stored values The method values were originally calculated based on the processing method parameters The manual values are a result of what has been viewed or altered When the sample contains an internal standard the chromatogram shows both the analyte and the internal standard in side by side panes Follow these procedures To zoom in on a peak To manually integrate a quantification or qualification ion To manually add a peak To remove a manually created peak To switch between method and manual integration modes To change the displayed information for detected peaks To modify the peak detection settings 210 QuanLab Forms 3 1 User Guide Thermo Scientific 5 Using the Production Mode Working in Data Review 4 Tozoom in on a peak 1 In the chromatogram plot drag the cursor to delineate a rectangle around the peak The delineated area expands to fill the view to help you examine the peak limits for enhanced review and confirmation 2 To restore the default view right click the chromatogram plot and choose Reset Scaling from the shortcut menu To manually integrate a quantification or qualification ion 1 Place the cursor over one of the two peak delimiter tags in the Quantification Peak pane When the tag can be selected the cursor changes to a crosshair style cursor You can zoom in on the
241. mo Scientific Thermo Scientific 4 Using the Method Development Mode Working with Master Methods Table 39 Method Template Editor parameters Sheet 1 of 3 Parameter Find the peaks Sensitivity Limit the retention time range Enable peak threshold Only select top peaks Identify the peaks Use these libraries Limit library hits Best match method Handle confirming ions Include confirming ions Number of confirming ions Specify default ion ratio ranges Include compound peak spectrum as reference spectrum Calibrate the compounds Calibration method Curve type Description Defines how extensively the peak detector algorithm searches for low level peaks Min RT specifies the beginning of the range Max RT specifies the end of the range Specifies whether to select peaks by relative height or area and the percentage of the highest peak that will result in compound selection Displays a specific number of the largest peaks by height or area Lists the libraries you can search Specifies the number of hits returned when the system searches a spectrum against the selected libraries Specifies how to sort the library searches Valid values Search Index Reverse Search Index Match Probability Specifies the number of confirming ions which are other ions in the spectrum whose ratio is compared to the quantitation ion to identify the compound This value defaults to 2 because you typically perform
242. mpleH eport3Long HighD ensity S ampleFiepartl Hight ensityS ampleH eportb Quantitation A eport Table 37 Custom Reports parameters Parameter Description Report Name The name of a report Print Reports to be sent to the printer Create XLS Reports to be exported in Excel spreadsheet xlsm format QuanLab Forms 3 1 User Guide 135 4 Using the Method Development Mode Working with Master Methods Specifying Report Flag Options Use the report options to choose parameters for flagging values and displaying information in standard report types Follow these procedures To specify quantitation limits To specify user interface options To specify quantitation flag options To correct surrogates To track the use of the tune file To specify quantitation limits Quan Limits Flags Report concentration Decimal places to be reported Show chromatogram on Quantitation Report Display valid compounds only 1 To report the calculated concentration at all times or only when the quantified value exceeds LOD LOQ or LOR choose the appropriate value from the Report Concentration list box These concentration limits are defined in Limits on page 120 2 To select the number of decimal places to report for calculated concentrations set the value in the Decimal Places to be Reported box 3 To include a chromatogram of the sample in the report select the Show Chromatogram on Quantitation Report chec
243. mples Opens the Thermo Xcalibur Instrument Setup dialog box where you can edit the instrument method or breakdown method Lets you choose one of the following Send to Xcalibur Method to overwrite the Xcalibur method with the current instrument method or breakdown method Get From Xcalibur Method to overwrite the current instrument method or breakdown method with the Xcalibur method The QuanLab Forms application uses the qualitative peak processing template to perform peak detection on quantitative samples following compound analysis Valid values None Before Peak After Peak Both Sides of Peak Default None Valid values Even numbered integers Default 0 Offset from the selected peak to the first subtracted peak Valid values None External Default None Thermo Scientific 4 Using the Method Development Mode Working with Master Methods Table 14 General parameters Sheet 3 of 3 Parameter Description Set Reference sample This parameter is enabled only when Set Chromatogram Reference Sample is set to External The Select button lets you choose a reference sample from the project folders Notes Notes you add about the method Thermo Scientific QuanLab Forms 3 1 User Guide 19 4 Using the Method Development Mode Working with Master Methods Editing the Compounds Page Use the Compounds page to set all parameters for the identification detection and quantification for the target compound list Fr
244. mples for re injection Follow these procedures To open a saved batch To edit column values To re inject a sample from a previously acquired batch To submit all samples in the batch To submit selected samples To open a saved batch Click Production from the dashboard or the navigation pane Production The Production navigation pane opens In the Batch View task pane click Open Batch or choose File Open Batch The Open Batch dialog box opens where you can select a saved batch Open Batch Select a project subpraject and batch ta open E EE Project 5 Project Open ULF 3 0 Batches Open OLF 2 5 Batches Select either Open QLF 3 0 Batches or Open QLF 2 5 Batches To open a QLF 3 0 batch go to Step 4 To open a QLF 2 5 batch go to Step 5 To open a QLF 3 0 batch do the following a Selecta project from the list of projects b Select a subproject from the list of subprojects 170 QuanLab Forms 3 1 User Guide Thermo Scientific 5 Using the Production Mode Working in Batch View C Select a batch from the list of batches d Click Open Open Batch Select a project subpraject and batch to open E EM Project BH Subprajecti IM Batch lib Project 5 To open a QLF 2 5 batch do the following a Select a batch from the list of batches b Click Open Open Batch Open OLF25 Batches vM Open _ Cancel c Edit the batch as you would any other batch
245. n Calibration Calibration levels OC level Table 15 Acquisition List parameters Sheet 1 of 2 Parameter Description Function Icon Opens the Select Compounds to Add dialog box that lists all the compounds defined in the compound datastore specified for the gas chromatography technology Deletes the selected compound transition The icon is unavailable when no row is selected If you have used the filters to display a subset of compounds the selected compound might not be visible in the Acquisition List page Compound parameter Compound Name Alphanumeric name assigned to the compound Category Optional Alphanumeric identifier Ionization Optional Alphanumeric identifier Valid values ESI APCI EI CI APPI Chemical Formula Optional Alphanumeric chemical identifier 82 QuanLab Forms 3 1 User Guide Thermo Scientific 4 Using the Method Development Mode Working with Master Methods Table 15 Acquisition List parameters Sheet 2 of 2 Parameter Precursor Mass Product Mass Collision Energy Lens Polarity RT min Window sec Energy Ramp Thermo Scientific Description The mass to charge ratio of a precursor ion The location of the center of a target precursor ion peak in mass to charge ratio m z units Default 0 0 Range 10 000 to 2999 999 The mass to charge ratio of the quan ion The location of the center of a target quan ion peak in mass to charge ratio m z units Default
246. nLab Forms application appends the selected calibration file to the current file meets gE Methad2Db 3152010 e gt Method20b 3152010 g Extend Calibrations 3 To save calibration data from both files into a single file for this batch click Create New 4 When you are finished with the Calibration and Compound Selection page click Next The Finish page opens See Submitting the Batch on page 194 To identify specific compounds or groups of compounds 1 In the Compound Groups area select the groups that include the compounds you want to identify in the samples 2 In the Included Compounds area select the Active check box for each compound that you want to identify in the samples 3 When you are finished with the Calibration and Compound Selection page click Next The Finish page opens See Submitting the Batch on page 194 Figure 48 Calibration and Compound Selection Page Batch Wizard M xiu Method2Db 12212003 b Create New Extend Calibrations Compound Groups w Ern Een Compound E Active i ne esk 4 30 c SM ms2 4 O peau eos NN AcibeneolarSmethyl O me wes n Thermo Scientific QuanLab Forms 3 1 User Guide 197 5 Using the Production Mode Working in Batch View Table 47 Calibration and Compound Selection parameters Parameter Description Calibration File Name of the current batch in the form MasterMethod Name MMDDYYYY _ Create New Saves calibration d
247. nconformance Pause the cursor over the compound or compound flag The QuanLab Forms application displays the error condition RSD 25 498 is greater than Calibration Max RSD 20 ELC HemTp pms9s r eu Thermo Scientific QuanLab Forms 3 1 User Guide 209 5 Using the Production Mode Working in Data Review To make a compound active or inactive 1 Select the sample from the Samples list All compounds in that sample are displayed in the Compounds pane The status of a compound in a sample is determined by the Component Active Status pane in the Batch View for the batch Inactive compounds are grayed out 2 From the Compounds pane select the compound you want to make inactive 3 From the Samples list select or clear the Active check box Use the horizontal scroll bar at the bottom of the table to scroll to the Active column Filename IS Resp Active Excluded Compounds APN_001_09050 O Aprazolam mE Aprazalam D5 APN DO3 DSO50 ao F Inactive APN 45 D9050 Ll gt Paroxetine To exclude a calibration point From the Samples list select the Excluded check box for the sample When a value is no longer used for calibration it remains part of the calibration dataset and is displayed in the graphical view of the calibration curve Quantification Peak Pane The Quantification Peak pane displays the compound selected in the Samples list and Compounds panes You can store two peak value sets
248. nderstanding the results and who ran and passed along the results before giving intermediate approval and sending the data to management Receiving instructions for new sets of samples for the QuanLab Forms application to analyze after finishing the current analysis Note A user in the role of a QAQC technician cannot submit batches for acquisition from the Production mode Thermo Scientific QuanLab Forms 3 1 User Guide 2 3 Using the Configuration Mode Project Administration Project Administration In the role of Manager or IT Administrator you can create and manage projects and subprojects in the Project Administration view of the Configuration mode Follow these procedures To open the Project Administration view e To create projects or subprojects To delete projects or subprojects To open the Project Administration view 1 Click Configuration from the dashboard or the navigation pane 7 Configuration The Configuration navigation pane opens 2 In the Configuration navigation pane click Project Administration Project Administration A The Project Administration view opens ProJect Administration all Projects zm Project e Subproject 3 batches zig Project Subproject 7 batches ug Project e Subprojechh All projects are created under a main Projects folder on the C drive C Thermo QuanLab Forms Projects 28 QuanLab Forms 3 1 User Guide Thermo Scientific S 3
249. nfirming ion response to the quan ion response Acceptable range for the confirming ion The time after injection at which the compound elutes The total time that the compound is retained on the GC column The mass to charge ratio used to determine the peak area and peak height of the compound Sum of all Quan Peak Response values for the compound Calculated amount as the sample was injected with no conversion applied Injection units specified on the Calibration page in Method Development mode See Calibration on page 114 The injected concentration multiplied by the conversion factor Sample units specified on the Calibration page in Method Development mode See Calibration on page 114 Mass range for the quan peak Retention time The time after injection at which the compound elutes The total time that the compound is retained on the GC column Mass to charge ratio for the quan peak Apex retention time for the method integrated peak Height of the method integrated peak QuanLab Forms 3 1 User Guide 239 5 Using the Production Mode Working in Report View Table 58 Active View parameters Sheet 4 of 4 Parameter Method Peak Area Manual RT Manual Peak Height Manual Peak Area Internal Standard reports Std Response Minimum Response Maximum Response Sample Response Std RT Min RT Max RT Sample RT Graphical data Quan Peak 1 Calibration curve Spectra Confirming Ions QuanLab
250. ng in Data Review What do the flag colors mean The QuanLab Forms application defines the colors of the compound flags as follows Red flags for compounds that have ion ratio failures method validation failures or have values above the ULOL or carryover limits Orange flags for compounds that are below the LOQ below the LOD or between the LOD and LOQ values specified in the method Green flags for compounds that are over the LOR amount specified in the method Yellow flags for compounds that are below the LOR amount specified in the method No flag for compounds that have no errors or where there were no report options selected Follow these procedures To display peaks for a specific compound To change the sort order To display the compound nonconformance To make a compound active or inactive To exclude a calibration point To display peaks for a specific compound 1 From the Samples list select the sample The Compounds pane lists all compounds specified in the method 2 From the Compounds pane select the compound in the sample The Quan peak pane displays the peaks for the selected compound and its internal standard To change the sort order Right click the Compounds pane and choose one of the following from the shortcut menu Sort by Flag and Alphabetical the default Sort by Flag and Retention Time Sort by Alphabetical Sort by Retention Time To display the compound no
251. ntration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration Concentration 290 QuanLab Forms 3 1 User Guide Method Report Level Page number Max value 0 500 0 500 0 500 0 500 0 500 60 000 0 500 0 500 60 000 0 500 0 500 0 500 0 500 0 500 0 500 0 500 0 500 0 500 0 500 0 500 0 500 0 500 0 500 0 500 0 500 0 500 60 000 0 500 0 500 0 500 0 500 0 500 0 500 0 500 0 500 0 500 0 500 0 500 0 500 0 500 0 500 0 500 0 500 0 500 0 500 0 500 0 500 0 500 60 000 0 500 0 500 0 500 0 500 0 500 0 500 Page 18 of 36 Thermo Scientific A Reports sample Standard Reports Method Report Method name EC25B 8level 322010 a EPAMethod8270B 8level Page number Page 21 of 36 Master method name EPAMethod8270B 8level Current calibration file EC25B 8level 322010 a calx Assay type Robustness lon range calc method Level 4 Inj vol 1 000 Instrument method TargetsSplit Tune Breakdown method DFTPPSplit QAQC ISTD Compound Min recovery 96 Max recovery 96 Min RT min Max RT min 1 4 DICHLOROBENZENE D4 IS 50 00 150 00 0 25 0 25 NAPHTHALENE D8_ IS 50 00 150 00 0 25 0 25 ACENAPHTHENE D10 IS 50 00 150 00 0 25 0 25 PHENANTHRENE D10 50 00 150 00 0 25 0 25 CHRYSENE D12 IS 50 00 150 00 0 25 0 25 PERYLENE D12 IS 50 00 150 00
252. od View task pane click Create Method Method View 2 L Create method BE Open method amp Export SRM data Recent Files The Create Master Method dialog box opens Create Master Method Method Forge Use Method Forge Performs peak detection against a raw data file n Performs library lookup if requested Import Xcalibur Processing Method Import Xcalibur Processing Method Imports a previously created processing method finding configured compounds and reference spectra Associate Haw Data File i Creates a blank master method and associates a Associate a raw data file raw data file allowing manual peak selection Select Compounds from a compound datastore Creates a blank master method and displays the configured compound datastore allowing compound selection Select compounds from CDS 2 Select Use Method Forge 3 Click OK The Method Forge dialog box opens See Method Forge on page 60 4 n the Method Forge dialog box do one of the following Select the Use the Default Template option Or Select Select a Custom Template and highlight your custom template in the Method Template table For detailed instructions about creating a custom method template see Creating a Method Template on page 141 Thermo Scientific QuanLab Forms 3 1 User Guide 57 4 Using the Method Development Mode Working with Master Methods 58 5 Select the Name the Master Method check box and type a name f
253. od with the Xcalibur method Cancel to make no changes to the instrument method or breakdown method in the current master method To set automated background subtraction options 1 Click Background subtraction range option and select how you want the subtraction range determined Before Peak Averages and subtracts a specified number of scans before the apex of the peak After Peak Subtracts a specified number of scans following the apex of the peak Both Sides of Peak Subtracts a specified number of scans from each side of the apex of the peak 2 Click Number of Scans to Subtract and use the spin box to select a number or type a number in the box After averaging this is the number of scans that the QuanLab Forms application subtracts from the background If you specified to subtract scans from both sides of the peak the application subtracts this number of scans from EACH side of the peak 3 Click Stepoff Value and use the spin box to select a number or type a number in the box 74 QuanLab Forms 3 1 User Guide Thermo Scientific Thermo Scientific 4 Using the Method Development Mode Working with Master Methods This offset value lets the QuanLab Forms application average and subtract scans that are not adjacent to the apex of the peak For example Background subtraction range option E elore peak Humber of scans to subtract Stepoff value If you have specified to subtract 3 scans before the pe
254. ohol Quan m z 152 00 Quan m z 108 00 Total Area 29503 Peak Area 29503 RT 5 71min 5 71 2 chlorophenol Quan m z 128 00 Total Area 7835 Peak Area 7835 RT 5 53min 5 32 Bis 2 chloroethyl ether Quan m z 93 00 Total Area 66461 Peak Area 66461 RT 5 22min 5 24 Total Area 3259901 Peak Area 3259901 RT 5 57min 5 57 Amount 0 311 ng uL l Amount 40 000 ng uL Amount 0 055 ng uL l Amount 0 551 ng uL Thermo Scientific QuanLab Forms 3 1 User Guide 275 A Reports oample Standard Reports High Density Sample Report 2 Lab name Thermo Fisher Laboratory Instrument ThermoFisher Instrument User AMER jessie butler Batch March48270B 8level 342010 a Sample ID Filename 596 diesel 342010 a004 High Density Sample Report 2 Page 1 of 9 Method March48270B 8level 342010 a EPAMethod8270B 8level EPAMethod8270B 8level Cali File EC25B 8level 322010 a March48270B 8level 342010 a calx Sample Name File Date Comment 3 4 2010 12 33 49 PM 261 271 5g 291 I 2 4 2 6 2 8 3 0 RTmin I 4 4 4 6 4 8 5 0 RT min Qual m z 109 00 Area 336701 5 96 81 96 90 81 1 4 4 4 6 4 8 5 0 RT min Bis 2 chloroethyl ether Quan Ag o ReRe Pa sh a Se i lt I 5 0 5 2 5 4 RTimin Qual m z 63 00 Area 432165 86 96 33 96 14 33 96 o ZU o ru o Relative ensit o 5 0 5 2 5 4 RTimin Methyl methanesulfonate 3
255. olumn For detailed instructions about using the Fill Down command see Appendix B Using Copy Down and Fill Down From the Finish page you can change the name of the batch access the Calibration and Compound Selection page to edit the calibration file or edit the list of compounds to identify or save the batch and open it in Batch View Follow these procedures S S To change the name of the batch To save the batch To edit the calibration file To identify specific compounds or groups of compounds To change the name of the batch Edit the name in the Batch Name box If you enter a name for a batch that already exists when you click Finish the Batch Save dialog box asks you to enter another name You cannot overwrite an existing batch name To save the batch Click Finish The QuanLab Forms application saves the batch and displays it in Batch View From Batch View you can submit the batch for acquisition processing or report generation See Submitting a Batch on page 176 To edit the calibration file Select the Modify Calibrations or Active Compounds by Group check box The QuanLab Forms application replaces the Finish button with a Next button Click Next The Calibration and Compound Selection page opens See Selecting Calibration Files and Compounds on page 196 194 QuanLab Forms 3 1 User Guide Thermo Scientific Thermo Scientific 5 Using the Production Mode Working in Batch V
256. om 1 through 15 points Default 1 Current signal to noise threshold for peak integration Peaks with signal to noise values less than this value are not integrated Peaks with signal to noise values greater than this value are integrated Range 0 0 to 999 0 Uses the valley detection approximation method to detect unresolved peaks This method drops a vertical line from the apex of the valley between unresolved peaks to the baseline The intersection of the vertical line and the baseline defines the end of the first peak and the beginning of the second peak The expected peak width parameter in seconds This parameter controls the minimum width that a peak is expected to have if valley detection is enabled With valley detection enabled any valley points nearer than the expected width 2 to the top of the peak are ignored If a valley point is found outside the expected peak width the QuanLab Forms application terminates the peak at that point The application always terminates a peak when the signal reaches the baseline independent of the value set for the expected peak width Range 0 0 to 999 0 Constrains the peak width of a component during peak integration of a chromatogram You can then set values that control when peak integration is turned on and off by specifying a peak height threshold and a tailing factor Selecting the Constrain Peak Width check box enables the Peak Height 96 and Tailing Factor options Thermo
257. om the Compounds page of the Master Method View you can access the following pages Acquisition List Identification Detection Calibration Calibration Levels QC Levels Acquisition List The Acquisition List page displays all compounds defined for the current method From this page you can add or delete compounds from the method See Acquisition List page on page 82 The Acquisition List page is displayed only when the Enable Compound Datastore option is checked on the General page on the Application Configuration view See Application Configuration on page 37 Follow these procedures To display a filtered list of compounds click the funnel icon To filter the compound list To delete a compound from the list To add a compound transition to the list To filter the compound list in the column header For each column a list of filterable criteria is displayed in a list box On all list boxes you can choose to filter by All Blanks NonBlanks or by custom filter criteria Other filter criteria are specific to the individual columns Choose the type of compound you want to display For example if you choose All in the Compound Name column the QuanLab Forms application displays all compounds if you choose Blanks in the Compound Name column the application displays only blank compound types Optional To create a custom filter based on compound values in a specific column choose Custom
258. ompared to the quantitation ion Using this ratio you can then determine if it is the target compound or something else This value defaults to 2 because you typically perform a 3 ion experiment with one quan mass and two confirming ions The system selects the most intense ion to use as the quantitation mass and uses this mass for the mathematical operations Thermo Scientific QuanLab Forms 3 1 User Guide 143 4 Using the Method Development Mode Working with Master Methods 2 To define the criteria for evaluating confirming or qualifying ions select the Specify Default Ion Ratio Ranges check box and set the following values a To specify the maximum difference in retention time between a confirming ion peak and the quantification ion peak set a value in the Ion Coelution min box b To specify an absolute or relative calculation approach for determining the acceptable ion ratio range select Absolute or Relative from the Window type list c To specify the acceptable ion ratio range set a value in the Window 96 box 3 To include the peak spectrum in the processing method select the Include Compound Peak Spectrum as Reference Spectrum check box Use this setting to perform a spectra comparison in Production mode To calibrate the compounds Calibrate the compounds Calibration method Weighting w Origir Ignore v Response via Area bul 1 From the Calibration method list select Internal or Ext
259. ompound types are Target Compound Internal Standard Surrogate Native or Breakdown The QuanLab Forms application uses target compounds internal standards and surrogates in quantitative analysis and it uses native and breakdown compound types in system evaluation as defined on the Breakdown page See Breakdown page on page 124 Identifies each compound to be included in data review and reporting By default all added compounds are set to active The Chemical Abstract Service CAS number that the QuanLab Forms application matched with each compound To change or add a number click the CAS No cell and enter a new number When performing peak detection with retention time standards the QuanLab Forms application first identifies those compounds identified as retention time standards and then uses their observed retention times to adjust any associated target compound Reference compound to be used for retention time adjustment for a compound This list includes all compounds that are selected in the Use as RT Reference column Use the Detection page to customize peak detection and integration for any ions that define peaks and compounds On the Detection page you can configure how characteristic ions for targeted compounds are detected and integrated You can also edit the list of characteristic ions for a specific compound Refining these parameters in the master method for each compound and its ions can reduce the deg
260. on curve When you select Equal the calibration curve might or might not pass through the origin 1 X Specifies a weighting of 1 X for all calibration data points during the least squares regression calculation of the calibration curve Calibrants are weighted by the inverse of their quantity 1 XN2 Specifies a weighting of 1 X 2 for all calibration data points during the least squares regression calculation of the calibration curve Calibrants are weighted by the inverse of the square of their quantity 1 Y Specifies a weighting of 1 Y for all calibration data points during the least squares regression calculation of the calibration curve Calibrants are weighted by the inverse of their response or response ratio Y 2 Specifies a weighting of 1 Y 2 for all calibration data points during the least squares regression calculation of the calibration curve Calibrants are weighted by the inverse of the square of their response or response ratio From the Response via list choose Area or Height Area Specifies that the QuanLab Forms application use this area value in response calculations Height Specifies that the QuanLab Forms application use this height value in response calculations To enter a note for the method Type in the Notes box or paste text from another application using CTRL V You can add a note to your method template so that there is a record of what makes this template unique To save
261. on page 122 QC Check page 123 QC Levels page 117 Ratios page 112 Reports page 132 Solvent Blank page 128 Spectrum page 107 Surrogate page 129 Matrix Blank sample type defined 199 Max breakdown parameter 124 Max Amt Diff parameter 122 Max Conc parameter 126 Thermo Scientific Max recovery 96 parameter ISTD page 127 Surrogate page 129 Max RF Diff parameter 123 Max RSD 96 parameter Calibration page 122 Max RT min parameter ISTD page 127 Method parameter Matrix Blank page 126 Solvent Blank page 128 Method Template Editor 146 Method view 53 methods importing Xcalibur 62 instrument 151 local 248 master 52 Method Template Editor 146 Methods command 15 Min peak height S N parameter Genesis 101 ICIS 105 Min peak width parameter 105 Min recovery 96 parameter ISTD page 127 Surrogate page 129 Min RT min parameter 127 modes choosing 13 defined 14 Modify Calibrations or Active Compounds by Group parameter 195 Multiplet resolution parameter 105 Name the master method parameter 60 New Compound Datastore command 31 New instrument method parameter 51 New sample list parameter 51 NIST library installing 10 Noise method parameter 105 Number of Scans to Subtract parameter 74 Number of scans to subtract parameter 78 0 Only select top peaks parameter 147 Open Chromatograph Reference Sample dialog box 76 Open Compound Datastore dialog box 31 Open instrument method parameter 51 Open method
262. ong the results before giving intermediate approval and sending the data to management Modifying new compounds or adjusting methods for specific result sets Technician As a user in the role of Technician you are responsible for putting samples on the instrument and using previously built sequences and methods for processing and acquiring data You also edit existing methods for processing and acquiring data and are responsible for reviewing collected data and distinguishing between the need to rerun samples or pass reports up to the supervisor On a daily basis you are responsible for gathering the list of samples to run and creating the sequence of events A technician is responsible for these tasks Submitting samples Creating and submitting batches Creating data to be reviewed by management Receiving instructions for new sets of samples for the QuanLab Forms application to analyze after finishing the current analysis Reviewing data from the mass spectrometer Understanding the resulting data making integration changes and passing those changes up for further approval 26 QuanLab Forms 3 1 User Guide Thermo Scientific 3 Using the Configuration Mode User Administration QAQC As a user in the role of a QAQC technician you review graphically applicable data and interpret the data but you do not manipulate the data A QAQC user is responsible for these tasks Reviewing data from the mass spectrometer U
263. or your master method You can enter an existing method name and overwrite it when you create the method If you do not specify a name the method is named for the raw file used to create the method 6 Ensure that the Automatically Create the Master Method check box is not selected 7 To select a raw data file click the browse button and locate the file 8 To manually create the master method click OK or Overwrite The Master Method View displays a list of possible matches in the Library Results pane The QuanLab Forms application displays the best match in the Compound Name list and displays the peak spectrum for that compound level level2 Peaks 1 AT min Compound Name gt s 2 6 Cuclohexadien 1 one 4 4 a 0 2 5 cyclohesa QuanLab Forms 3 1 User Guide Peak spectrum NL 51035136 BP 188 09 153 09 E cC tn m 65 95 50 01 94 03 00 04 Relative Intensity 160 06 1185 02 132 03 146 04 Library results 2 5 Cyclahexadien 1 one 4 4 on0 2 5 cpclohexadier1 ylidene MAINLIB Fal 845 SI 323 MP Tr DD 93 00 39 00 51 00 66 00 77 00 gs og 117 00 26 00 1200 3400 28 00 38 00 51 00 79 00 81 00 Thermo Scientific 4 Using the Method Development Mode Working with Master Methods 9 To use a compound other than the compound chosen by the QuanLab Forms application scroll to the spectrum for that compound and select the compound name in the header of the s
264. orms 2 5 applications Customized report formats Features of the common workflow core include the following Acquisition and processing Peak detection Quantification to include calibration QAQC analysis and flag setting Reporting Data persistence Raw data file handling QuanLab Forms 3 1 User Guide 3 1 Introduction Reporting Features Reporting Features The report engine can generate several different types of reports designed to meet the needs of the laboratory the laboratory s customers and key regulatory agencies that might review the results The QuanLab Forms application can produce both standard reports and custom reports The following types of reports meet the requirements of various methods and worldwide regulatory agencies and are designed to help track the performance of the GC system and method The reports are divided into two groups Standard and Custom Standard Report Typ es Batch Report Blank Report Breakdown Report Calibration Report Chromatogram Report Compound Calibration Report Compound Calibration Report Alternate Confirmation Report Confirmation Report 2 High Density Calibration Report High Density Internal Standard Report High Density Internal Standard Report Long High Density Sample Report 1 High Density Sample Report 1 Long High Density Sample Report 2 High Density Sample Report 2 Long High Density Sample Report 3 High Density Sample Report 3 Long Inte
265. orts For each custom report you generate you can create a hardcopy printout or an XLS xlsm output file The default report title is the report name A user in the role of IT Administrator or Manager can configure custom reports to generate a single report for an entire batch or to create separate reports for each sample Rather than creating separate reports for each sample this method uses data from only the last sample to create a single report for the entire batch The QuanLab Forms application includes the following custom reports AltCalibrationReport BatchReport BlankReport CalibrationDensityReport CalibrationReport CheckStandardReport e CompoundCalibrationReport ConfirmationReport ConfirmationReport2 HighDensitySampleReportl Long HighDensitySampleReport2Long HighDensitySampleReport3Long QuantitationReport QuanLab Forms 3 1 User Guide 253 A Reports Report Flags Report Flags When generating or viewing a report you might see one of the following quantification or calibration flags listed on the page Table 74 Quantification flags Flag b I or D Q POS Definition Compound was observed at a concentration in a Matrix Blank sample above the specified limit Compound was observed at a response in a solvent blank sample above the specified limit Compound was observed at a concentration above the limit of detection but below the limit of quantitation Con
266. ound Datastore dialog box 34 file types supported 2 Fill down command 305 Filter parameter Detection 97 Flag values above Carryover parameter 139 Flag values above LOR parameter 139 Flag values above ULOL parameter 139 Flag values below LOD parameter 139 Flag values below LOQ parameter 139 Flag values between LOD and LOQ parameter 139 Full name parameter 23 G General page Background subtraction range option 78 Breakdown method parameter 78 editing 72 Injection volume parameter 78 Instrument method parameter 78 Ion range calc method parameter 78 QuanLab Forms 3 1 User Guide 313 Index H Number of scans to subtract parameter 78 Qualitative peak processing template parameter 78 Set chromatogram reference sample parameter 78 Set Reference sample parameter 79 Stepoff value parameter 78 General page Master Method View 72 Groups page Master Method View 130 Groups parameter Breakdown page 124 H Help command dashboard 14 Identification page Master Method View 84 Import an Xcalibur Method dialog box 62 Import Compounds command 31 Import parameter custom 48 Import parameter standard 45 Import Xcalibur Processing Method parameter 62 Include compound peak spectrum as reference spectrum parameter 147 Include confirming ions parameter 147 Injection amount parameter 61 Injection concentration parameter 239 Injection Units parameter 239 Injection volume parameter 78 Installed Reports parameter custom 47 Installed
267. ount and the QC amount Table 71 Quantitation Report Active View values Column RT Qlon Response Injected Concentration DE2999 Injected units Sample Conc Sample units 246 QuanLab Forms 3 1 User Guide Description Retention time for the peak The time after injection at which the compound elutes The total time that the compound is retained on the GC column Mass range for the quan peak Sum of all quan peak response values for the compound Calculated amount as the sample was injected with no conversion applied Note As each additional sample is processed calibration data changes therefore except for the final sample in a batch a report in active view or report view will show different values from a physical PDE XML or printed report created at the end of processing To avoid this discrepancy do one of the following For the standard Quantitation Report or Quantitation Report 2 observe the active or report view for only the last sample in the batch For the custom Quantitation Report make the report a batch level report Injection units specified on the Calibration page in Method Development mode See Calibration on page 114 Calculated injection amount multiplied by the conversion factor Refer to the note in the Injected Concentration description Sample units specified on the Calibration page in Method Development mode See Calibration on page 114 Thermo Scientific 5
268. own arrows to change the volume in increments decrements of 1 pL or the keyboard to enter non integer injection volumes IMPORTANT The QuanLab Forms application uses the injection volume you specify here in the master method not the injection volume from the instrument method From the Ion Range Calc Method box select a method for calculating the ion ratio range windows 12 QuanLab Forms 3 1 User Guide Thermo Scientific Thermo Scientific 4 Using the Method Development Mode Working with Master Methods When you select Level the QuanLab Forms application displays an additional list box where you can choose a calibration level To define the calibration levels on the Compounds page see Editing the Compounds Page on page 80 5 From the Qualitative Peak Processing Template box select a template for performing peak detection on quantitative samples following target compound analysis To edit the instrument or breakdown method parameters 1 From the Instrument Method list on the General page select an instrument method 2 From the Breakdown method list select a breakdown method if different from your instrument method 3 To edit the instrument or breakdown methods for this master method click Edit next to the appropriate box The Thermo Xcalibur Instrument Setup dialog box opens This example instrument setup shows multiple configured instruments EA untitled Thermo Xcalibur Instrument Setup Fil
269. pectrum pane Select Pyrazine 1 4 dioxide MAINLIB iS 740 SI AU ME 1 compound NL 999 BP 112 00 112 00 ty gt amp C C o 8 D D m m z a qi r F t S0 00 s p m 10 After you manually select your compound click Create to create the master method All compounds found in the raw data file are used in your method The QuanLab Forms application displays the General page of the Master Method View 11 From the Instrument Method list on the General page select an instrument method 12 From the Breakdown method list select a breakdown method if different from your instrument method 13 To save the new method choose File Save from the main menu For a detailed description of how to modify a master method see Editing a Master Method on page 70 Thermo Scientific QuanLab Forms 3 1 User Guide 59 4 Using the Method Development Mode Working with Master Methods Figure 10 Method Forge Method Forge create master method from raw data file Method template selectio Haw file selection L Use the default template L Use an existing raw data file Sele stam template Select a custom template m Template Libraries a Crug Method m O Acquire 4 net raw data file Steroids Method mao nen ai Pesticides and Herbicides meth Raw filename zu Cc calibur Mame the master method x Lnd TEE Neu Method Manual injection Use autosampler Automatically create the mas
270. port format Display Quan flags and legend Shade row when sample is outside of evaluation criteria Fm ag values between LOD and LOG d d Tune tile lifetime hra es above Carpower 138 QuanLab Forms 3 1 User Guide Thermo Scientific Thermo Scientific 4 Using the Method Development Mode Working with Master Methods Table 38 Report options parameters Sheet 1 of 2 Parameter Quan Limits Flags Report concentration Decimal places to be reported Show chromatogram on Quantitation Report Display valid compounds only User Interface Options Shade row when sample is outside of evaluation criteria Separate ion overlay display Use alternate calibration report format Display Quan flags and legend Quan Flag Options Flag values below LOD Flag values below LOQ Flag values above LOR Flag values above ULOL Flag values above Carryover Flag values between LOD and LOQ Description Reports the concentration at all times or only when the quantified value exceeds either the limit of detection LOD the limit of quantitation LOC or the limit of reporting LOR Report concentration Always gt LOD gt LOQ or LOR Number of decimal places to be included in the report Maximum value is 6 Displays a chromatogram TIC trace of the sample on the quantitation report Prints only the positive compounds in a sample If a compound is valid within a sample and is above the speci
271. port title for each of your reports The default report title is the report name For each custom report you generate you can create a hardcopy printout or an XLS xlsm file You cannot specify a report title for a custom report Follow these procedures To specify standard report types and output formats To specify custom report types and output formats To specify standard report types and output formats 1 Click the Standard Reports tab The Standard Reports page displays the Report Name Report Title and the options to create a hardcopy a PDF file or an XML file See Standard Reports page on page 134 2 To edit the Report Title double click the name and type your new name The QuanLab Forms application uses this name for all reports that use this master method You cannot edit the Report Title from other report views 3 To specify the type of report output to create for each report type select the check box in the appropriate column 4 To duplicate the output type for all reports click the cell to select it then right click and choose Copy Down from the shortcut menu Print Create POF Create XML E d 132 QuanLab Forms 3 1 User Guide Thermo Scientific Thermo Scientific 4 Using the Method Development Mode Working with Master Methods All check boxes in the column below the selected cell duplicate the selected or cleared state of the selected cell By default all report types are
272. ports listed in the Installed Reports pane are potentially available for this application but are not selected for the Method Development or Production modes All reports listed in the Displayed Reports pane are selected for the Method Development and Production modes By default the application displays all reports Moves all reports from the Installed Reports list to the Displayed reports list Moves the selected reports from the Installed Reports list to the Displayed Reports list QuanLab Forms 3 1 User Guide 47 3 Using the Configuration Mode Application Configuration Table 11 Custom Reports parameters Sheet 2 of 2 Parameter Description Moves the selected reports from the Displayed Reports list to the Installed Reports list Moves all reports from the Displayed Reports list to the Installed Reports list Batch level report Creates a single report for the entire batch by using data from only the last sample rather than creating separate reports for each sample Batch level reports are prepended with a B to differentiate them Import Opens a browser where you can choose a report file to add to the Installed Reports list Undo changes Returns the report selections to their original state when you first opened this view Apply Applies the current selections and reminds you that you must restart the application before the report selections are available 48 QuanLab Forms 3 1 User Guide Thermo Scientific
273. qi amp 40 E oan 40 20 20 20 4 5 4 5 4 5 RTimin RTimin RT min m z 111 00 10 003 70 00 Apex HT 4 33 Apex AT 4 38 Quantification Peak pane Qualification pane In addition to the Samples List the Quan Mode view uses the following panes Compounds Pane Quantification Peak Pane Qualification Pane Compounds Pane In Quan Mode the Samples list works with the Compounds pane to select a unique sample and compound combination which then has its textual and graphical values displayed in the Quan Mode pane The list of compounds that are available for a specific method is displayed in the Compounds pane The Compounds pane works with the Samples list to display textual and graphical values for a unique file and compound combination Thermo Scientific QuanLab Forms 3 1 User Guide 207 5 Using the Production Mode Working in Data Review Use the Compounds pane to select a particular compound within that samples result set When you select a file and compound the values displayed in the data grid reflect the quantification data for that unique combination From the Samples list you can make a compound active or inactive Switching a compound to inactive status does not remove its data and calculated values from the result set instead the QuanLab Forms application masks off the appearance of that compound for that particular sample and grays the compounds in the Compounds list For a calibration st
274. qoJlN eueuieoJo uoexoH euezueqoaJo u9IQ Z L spunoduuo jebie ee yodaJ umopyeaig yoyeg JSysI J0WJISYU L L ASY LOA Jes jueuingjsu 2oynuerogs ouu u jueuungsu A oyeJoge7 ynejeq Swen qe Thermo Scientific QuanLab Forms 3 1 User Guide 300 A Reports sample Standard Reports yuejq JUSAJOS s xue g q ui idy SOd HUI uenO 0 um uonoejeqz q ul Ayweaulq lt WOAOAMED 9 eJn rej oneJ uo OO 1 gt f gt dOT pua g Bei 189 eo Ndrr ze r OLOC VC 9 EL Jo eDeg SS S loo Ryu go Zee O L6 PeuezuequouoeXOH BL S S S S 6Q Q 1l lll l l l ll 070 fu OO 9290 O00 l8 euuequoumMed LE JU 070 iu 00 Q ZG OZ amp 2 euseuudew ouo Z 9 MEL 070 Tiyu o dg 02 8369 euepeedopfooojpexeH Ph EE S S S S 6Q C O 070 Tiyu 00 OZ OZ 99 euepemqoojpexeH ZE EE S S S S 6Q Q 1l lll l l l ll 00 6u eVOL OZ 02 tC 09 adore IL JO Hu 1466 vestae OO d68 OUeZUSq PZE 6 bo o Bu ZO 19 OZ ti tis euzu g ED S JO mf ovo 48069 OZ 90 guest MEM MSS ZU Tm VN 9869 0 09 dv uzuq 9
275. quisition List 83 Compound datastore 36 Detection 96 workflow general 7 Thermo Scientific QuanLab Forms 3 1 User Guide 321
276. r because all of your commonly used method settings such as number of confirming ions are saved in a template This section includes instructions for the following tasks Creating a New Master Method Editing a Master Method Creating a Method Template Exporting SRM Data 52 QuanLab Forms 3 1 User Guide Thermo Scientific 4 Using the Method Development Mode Working with Master Methods Creating a New Master Method You can use any of four different procedures to begin a master method Creating a Method with Method Forge Importing an Xcalibur Method Associating a Raw Data File Selecting Compounds from the Compound Datastore Fach procedure lets you begin the method in a specific way and then use the common features of the Master Method View to complete and save your master method Creating a Method with Method Forge With Method Forge you can create a new master method by manually selecting peaks selecting multiple compounds renaming peaks or comparing mass spectra from the library searches You can also choose to let the QuanLab Forms application automatically create a master method for you When the QuanLab Forms application automatically creates a master method for you it performs the following functions Reviews your raw data file and identifies compounds that are present in your sample Uses your mass spectral reference libraries to assign compound names and CAS numbers Uses mass spectral informat
277. ransition Information 32 Configuration 15 Continue to Method 64 Copy down 305 Delete compound from method Blank page 126 Calibration page 122 ISTD page 127 Limits page 121 QC Check page 123 Solvent Blank page 128 Surrogate page 129 Display retention time column Blank page 126 Calibration page 122 ISTD page 127 Limits page 121 QC Check page 123 Solvent Blank page 128 Surrogate page 129 Enable User Security 38 Exit QuanLab Forms 9 Fill down 305 Help dashboard 14 Import Compounds 31 Load Compound Datastore 31 Log Off 14 Methods 15 New Compound Datastore 31 Production 14 Real Time Status 14 Reset scaling 112 Save As Compound Datastore 33 Save Compound Datastore 33 Set this mass as a new quan peak 112 Set this mass as quan mass 111 Update confirming ion ratios with this spectrum 111 Compound Datastore administration 30 color coding 36 Compound Datastore selection parameter 41 312 QuanLab Forms 3 1 User Guide Compound Datastore view 30 compound flags 208 Compound Name parameter Acquisition List 82 Compound datastore 35 Compound parameter Calibration 114 Calibration levels 116 Calibration page 122 Identification 85 ISTD page 126 Limits page 120 Matrix Blank page 125 QC Check page 123 QC levels 119 Solvent Blank page 128 Surrogate page 129 Compound type parameter Calibration 114 Identification 85 compound types internal standards 84 non quan 84 quan 84 surrogates 84 target 84 Compounds for
278. red To specify active compounds 1 In the sample table click anywhere in the sample row to select the sample for which you want to specify active compounds Compound selections are specific to a sample You can select different compounds for each of the samples even if they are the same sample type 2 In the Compound Active Status area select the Active check box for each compound you want to identify in the selected sample If you have created compound groups you can make the entire group active or inactive Right click and choose the group from the list Compound Active Status Active Acetamiprid Allidochlor All Quan Group Quan Group Mon Quan Group Mon Quan Group Inactive groups Active groups Figure 44 Batch Template Editor Thermo Scientific QuanLab Forms 3 1 User Guide 183 5 Using the Production Mode Working in Batch View Batch Template Editor File Edit Help E m I 1 Template method information Method Select Method esa n T upe Ass av name Sample type Sample level Sample ID Sample name Comment Repeat sample count Automated Batch Reports Compound Active Status Sy Report Name Print Create PDF Create XML MA pal a D E LH LH mein LH EH 0 wmawenem EH O oO Comana L B E Conana caan D 0 D Table 43 Batch Template Editor parameters Sheet 1 of 2 Parameter Description Template Method Infor
279. ree of manual integration that would otherwise be required QuanLab Forms 3 1 User Guide 85 4 Using the Method Development Mode Working with Master Methods You can change the parameters used to identify a quantification peak mass range or confirming ion The QuanLab Forms application automatically assumes the first match it finds is the compound name the base peak of the mass spectrum is the quan peak and the second and third largest ions are the confirming ions Follow these procedures 9 l 2 To filter the displayed compounds To add compounds to the method To change the compound reference spectrum To replace a quan mass To add a mass to the existing quan mass ranges To add a quan peak To add a mass as a new compound To replace a confirming ion To add a mass as a new confirming ion o save the new method To filter the displayed compounds From the Show list box select the type of compounds you want to display in the compounds list Show Huan compounds Non quan compounds Target compounds Internal Standards 3umagates Compound Type Description Quan compounds Displays only quan compounds such as target compounds internal standards and surrogates Non quan compounds Displays only non quan compounds such as native and breakdown compounds Target compounds Displays only target compounds Internal Standards Displays only internal standard compounds Surrogates Displays only sur
280. report values Column QAQC flags Quan flags Manual flags Description Indicates that the QAQC check for the sample failed Quan flags include Limit of Detection LOD Limit of Quantitation LOQ Limit of Reporting LOR Values between the limit of detection and the limit of quantitation known as the J flag Upper Limit of Linearity ULOL Quan flags do not apply to the following sample types Cal Std QC Std Matrix Blank or Solvent Blank This column is not included on the Calibration report Indicates manually integrated peaks M indicates a manually integrated quan peak mindicates a manually integrated confirming peak Table 60 Blank Report Active View values Column Retention Time Quan Mass Response Inj Conc Inj Units Sample Conc Sample Units 242 QuanLab Forms 3 1 User Guide Description Retention time for the quan mass The time after injection at which the compound elutes The total time that the compound is retained on the GC column Mass range for the quan peak Sum of all Quan Peak Response values for the compound Calculated amount as the sample was injected with no conversion applied Injection units specified on the Calibration page in Method Development mode See Calibration on page 114 Calculated amount multiplied by the conversion factor Sample units specified on the Calibration page in Method Development mode See Calibration on page 114
281. ria Other filter criteria are specific to the individual columns 2 To create a custom filter based on column values choose Custom from the list For detailed instructions about creating a custom filter see Appendix C Using Filter Criteria Figure 5 Compound Datastore view 20 00 0 000 Table 8 Compound Datastore parameters Sheet 1 of 2 Parameter Description Function icons Adds a compound transition to the datastore Adds a quantitation items row to the selected compound transition or adds a confirming items row to the selected quantitation item Deletes the selected compound transition Compound parameters Compound Name Alphanumeric name assigned to the compound Category Optional Alphanumeric identifier Ionization Optional Alphanumeric identifier Valid values ESI APCI EI CI APPI Chemical Formula Optional Alphanumeric chemical identifier Thermo Scientific QuanLab Forms 3 1 User Guide 35 3 Using the Configuration Mode Compound Datastore Table 8 Compound Datastore parameters Sheet 2 of 2 Parameter Precursor Mass Product Mass Collision Energy Lens Polarity RT min Window sec Energy Ramp Color coding 36 QuanLab Forms 3 1 User Guide Description The mass to charge ratio of a precursor ion The location of the center of a target precursor ion peak in mass to charge ratio m z units Default 0 0 Range 10 000 to 2999 999 The mass to charge r
282. rnal Standard Report Ion Ratio Failure Report Manual Integration Report Method Report QC Standard Report Qualitative Peak Report Qualitative Summary Report Quantitation Report Quantitation Report 2 Solvent Blank Report Surrogate Recovery Report Example PDFs of standard report formats are located in the following folder 4 QuanLab Forms 3 1 User Guide C Thermo Shared ExampleReports Thermo Scientific Custom Report Types 1 Introduction Reporting Features AltCalibrationReport BatchReport BlankReport CalibrationDensityReport CalibrationReport CheckStandardReport CompoundCalibrationReport ConfirmationReport ConfirmationReport2 DCCReport HighDensitySampleReport1 Long HighDensitySampleReport2Long HighDensitySampleReport3Long HighDensitySampleReport4 HighDensitySampleReport5 QuantitationReport For additional information about custom and standard reports and a sample of each standard report type see Reports on page 251 Thermo Scientific QuanLab Forms 3 1 User Guide 5 LLL M Getting Started This chapter describes the basic QuanLab Forms workflow and the procedures for getting started with the QuanLab Forms application Contents QuanLab Forms Workflow Installing the QuanLab Forms Application Installing the QED and NIST Libraries Choosing a Mode QuanLab Forms Workflow The QuanLab Forms application is structured with a typical laboratory workflow in mind the user creates a
283. rogate compounds To add compounds to the method Click the Compounds tab Click the Detection tab 86 QuanLab Forms 3 1 User Guide Thermo Scientific 4 Using the Method Development Mode Working with Master Methods General Compounds m I Reports Identification Detection Calibration Calibration levels OC les The Detection page shows an empty Compound list 3 From the main menu choose Master Method gt Associate a Raw Data File The Associate a Rawfile dialog box opens Associate a Raw data file x Update target ion ratio values No ves Automatically set reference spectrum No re 4 Browse to a raw data file to associate with the method and open the file 5 To update the target ion ratio values when you associate this raw data file click Yes 6 To set a reference spectrum do one of the following Click Yes r Click Yes with Background Subtraction This feature is available only when you have set background subtraction values on the General page of the Master Method View See Editing the General Page on page 72 7 Click OK The QuanLab Forms application displays the chromatographic and spectrum data for the compoundis in the selected raw file Thermo Scientific QuanLab Forms 3 1 User Guide 87 4 Using the Method Development Mode Working with Master Methods 88 QuanLab Forms 3 1 User Guide JER c Full ms 35 00 500 00 5 96 12 52 14 26 15 66 16
284. rom the dashboard or the navigation pane Production The Production navigation pane opens 2 From the Production navigation pane click Report View Report View E From the Report View you can access the following pages Displaying the Report View Page Displaying the Active View Page Displaying the Report View Page Use the Report View page to select a report and navigate the report display 4 To display the Report View page Click the Report View tab The Report View page is the default page To display a report 1 Select a report type from the Select a Report list Only the report types created for the current batch are displayed in the list 2 Optional When the report type includes separate reports for each sample select a sample file 88 02 Breakdown Report w Sample file AP ULT hd Note All report types create separate reports for each sample except the standard Batch Report and custom reports that are specified as batch level reports See Custom Reports on page 46 232 QuanLab Forms 3 1 User Guide Thermo Scientific Thermo Scientific S 5 Using the Production Mode Working in Report View To print a report 1 Select the report you want to print from the Select a Report list 2 Do one of the following Choose File Print Batch from the main menu The QuanLab Forms application immediately sends all reports for the batch to your default printer There is no dialog box or conf
285. rough the origin Weighting Specifies the weighting for the calibration data points Equal Specifies that the origin is included as a single data point in the calculation of the calibration curve When you select Equal the calibration curve might or might not pass through the origin 1 X Specifies a weighting of 1 X for all calibration data points during the least squares regression calculation of the calibration curve Calibrants are weighted by the inverse of their quantity 1 X 2 Specifies a weighting of 1 X 2 for all calibration data points during the least squares regression calculation of the calibration curve Calibrants are weighted by the inverse of the square of their quantity 1 Y Specifies a weighting of 1 Y for all calibration data points during the least squares regression calculation of the calibration curve Calibrants are weighted by the inverse of their response or response ratio 1 Y 2 Specifies a weighting of 1 Y 2 for all calibration data points during the least squares regression calculation of the calibration curve Calibrants are weighted by the inverse of the square of their response or response ratio Response via Specifies if the QuanLab Forms application uses area or height in response calculations 148 QuanLab Forms 3 1 User Guide Area Specifies that the application use this peak area value in response calculations Height Specifies that the application use this peak height value in respons
286. rt custom 48 Import standard 45 Import Xcalibur Processing Method 62 Include compound peak spectrum as reference spectrum 147 Include confirming ions 147 Injection amount 61 Injection concentration 239 Injection Units 239 Injection volume 78 Installed Reports custom 47 Installed Reports standard 44 Instrument method General page 78 Method Forge 61 Instrument Name 41 Ion range calc method 78 Ionization Acquisition List 82 Compound datastore 35 ISTD 114 ISTD matching min 149 Lab name 77 Laboratory Name 41 Lens Acquisition List 83 Compound datastore 36 Level 119 Limit library hits 147 Limit the retention time range 147 LOD Detection limit 120 Thermo Scientific Login 9 LOQ Quantitation limit 120 LOR Reporting limit 121 m z Detection 98 Manual Flags 238 Manual injection 61 Max 96 breakdown 124 Max Amt Diff 96 122 Max Conc 126 Max recovery 96 ISTD page 127 Surrogate page 129 Max RF Diff 96 123 Max RSD 96 Calibration page 122 Max RT min ISTD page 127 Method Matrix Blank page 126 Solvent Blank page 128 Min peak height S N Genesis 101 ICIS 105 Min peak width 105 Min recovery 96 ISTD page 127 Surrogate page 129 Min RT min 127 Modify Calibrations or Active Compounds by Group 195 Multiplet resolution 105 Name the master method 60 New instrument method 51 New sample list 51 Noise method 105 Number of Scans to Subtract 74 Number of scans to subtract 78 Only select top peaks 147
287. rt quan ion and qual ion Manual Integration Report m z value Qualitative Summary Report all m z values All peaks on the Detection pages in the Method Development mode The spectrum display in the Data Review view in the Production mode The spectrum display in the Method Forge dialog box 4 n the Application Configuration view click Apply Thermo Scientific QuanLab Forms 3 1 User Guide 39 3 Using the Configuration Mode Application Configuration To specify a default chromatogram intensity display In the Defaults area select Relative or Absolute from the Chromatogram Intensity Scale list This sets the default display type for both quan and qual chromatograms displayed in data review and reports Figure 6 General page User Security HM Enable user security Technology selection ae Ts un geleitete Cas Chromatography GC w Compound D atastare selection E Enable compound datastore Thermo sEnviraL ab Forms sD atabases sG SD efaull sD eFault srl Defaults Lab name ThermoFisher Laboratory Instrument name ThermoFisher Instrument Display mass precision L hramatagram Intensity Scale Table 9 General configuration parameters Sheet 1 of 2 Parameter Description User Security Enables application level security Technology selection Defaults to Gas Chromatography GC 40 QuanLab Forms 3 1 User Guide Thermo Scientific Thermo Scientific 3 Using the Configuration Mode
288. s page click Undo Changes ES To apply the current selections do the following a Click Apply A message reminds you that you must restart the QuanLab Forms application before your report selections are reflected in the reports available for the Method Development and Production modes b To restart the QuanLab Forms application now click Yes or to remain on the Reports page click No To import new standard report types Click Import In the browser locate a Crystal Reports dll file and open the file The application writes the imported report to the QuanLab Forms installation directory The Installed Reports pane displays the new report QuanLab Forms 3 1 User Guide 43 3 Using the Configuration Mode Application Configuration Figure 7 Standard Reports page Standard Heports Custom Reports Installed reports High Density Calibration Report High Density Sample Report 2 High Density Sample Report 1 Lang High Density Sample Report 1 High Density Sample Report 2 Lang High Density Internal Standard Report Long High Density Sample Report 3 High Density Sample Report 3 Long High Density Internal Standard Report Table 10 Standard Reports parameters Sheet 1 of 2 Parameter Description Standard Reports Custom Reports Installed reports Displayed reports Batch Report Blank Report Breakdown Report Calibration Report Chromatogran Report Compound Calibration
289. s are used for analysis Max 96 breakdown The maximum allowable percentage of breakdown to native compounds This value is calculated by summing the responses of the breakdown compounds and dividing them by the sum of the native compounds On the Breakdown Report the QuanLab Forms application flags the calculated values for breakdown and native compounds that exceed these limits Compounds for group Lists all compounds in the selected group 124 QuanLab Forms 3 1 User Guide Thermo Scientific Thermo Scientific 4 Using the Method Development Mode Working with Master Methods Blank Use the Blank page to define acceptable levels of target compounds in blank samples The QuanLab Forms application makes the evaluation by comparing the calculated concentration for each compound in the sample to the maximum concentration defined on this page You can enter the maximum concentration as a percentage of a flag value or as a specified value On the Blank report the application flags the calculated values for target compounds that exceed these limits To specify the maximum concentration as a percentage 1 From the Method column list box choose one of the following methods of LOD of LOQ of LOR 2 In the Percentage column type a percentage value To specify the maximum concentration as an absolute value 1 From the Method column list box select Concentration 2 In the Max Conc column type an absolute value
290. s not affect the saved result set However when manual data are available the chromatogram plots and the result set update as you switch between method and manual modes As you switch between modes the changes are reflected in each pane The generated reports for this data identify the manual modifications To change the displayed information for detected peaks 1 Right click the chromatogram plot and pause the cursor over Peak Labels 2 Choose to display labels for the peak retention time peak height peak area or signal to noise The label types in the list are selected for displayed labels and cleared for labels that are not displayed 3 To remove a label select the label type again and clear it Label settings are globally applied to qual peaks confirming peaks and internal standard peaks Note The labels do not always update on all peak displays To update all labels select a different compound and then reselect the compound whose labels you changed 228 QuanLab Forms 3 1 User Guide Thermo Scientific 5 Using the Production Mode Working in Data Review Table 55 Qual peak shortcut menu Command Description Reset scaling Resets the original scaling after a zoom operation Method integration Displays method integration settings Manual integration Displays manual integration settings Peaklabels Displays or hides the peak labels Label Area Label Retention Time Label Height or Label Si
291. select Quan Compounds from the Show list box For non quantitative processing you can select the Breakdown and Native compounds that the QuanLab Forms application uses for breakdown reporting To view only those compounds to be used in non quantitative processing select Non Quan Compounds from the Show list box You can create as many groups as you want and the same compound can be included in multiple groups S l To create a group From the Show list box select the type of compounds you want to view Show Hari Com aunds Non quan compounds T arget compounds Internal Standards Surrogates At the bottom of the Groups area click Add Group The Add a New Group dialog box opens Type a name for the new group and click OK The new group appears in the Groups area Drag a compound from the Compounds area onto a group name as if you were moving files into a folder To remove all the compounds from a group rename the group or delete it right click che group name and choose from the shortcut menu Empty group Rename group Delete group 130 QuanLab Forms 3 1 User Guide Thermo Scientific Thermo Scientific 4 Using the Method Development Mode Working with Master Methods 6 To remove a single compound click the compound name in the group right click and choose Remove from Group from the shortcut menu E I Quan Group Ei Figure 32 Groups page Calibr
292. ser Guide 223 5 Using the Production Mode Working in Data Review Qual Library Ca C Relative Intensity cri e m Qual Data Ca C Relative Intensity cri e 156 07 250 99 327 07 216 472 19 m The QuanLab Forms application locates the selected peak in the navigation chromatogram 5 01 9 53 406 466 sgg 6 09 6 99 7 34 3 00 SST p74 8 88 2356 2 33 3 54 ar a v A UL LL JU i ME IL WIR ap W IN m IAT JL IJ 3 4 5 6 T 8 10 RT min 4 To remove a peak 1 Select a peak in the Peaks pane 2 Right click and choose Remove Selected Peak from the shortcut menu The QuanLab Forms application removes the selected peak from the peaks list Note There is no undo for this action but you can manually add a peak to redefine a removed peak See Chromatogram Navigation Pane on page 225 Figure 50 Peaks pane EE c Full ms 35 00 500 00 w Peak AT min SI Library entry 224 QuanLab Forms 3 1 User Guide Thermo Scientific Table 53 Peaks pane parameters Command Filter Peak RT min SI RSI MP Library entry Remove selected peak Chromatogram Navigation Pane Thermo Scientific 5 Using the Production Mode Working in Data Review Description Filter used to identify the peaks Specified in the raw data file or the master method Peak retention time The time after injection at which the compound elutes The total time that the compound is retained on the GC column
293. shboard shows only the modes that you have permission to use See QuanLab Forms Dashboard on page 14 2 To change modes from within any of the QuanLab Forms application modes click a mode button in the lower left corner of the window To watch the real time display from the dashboard Click Real Time Status Real Time Status The real time status is displayed at the bottom of the dashboard X C i 7 Sample 13 M mE Instrument Devices Queues E Batch Queue 1 batch Ready E in BAtchOSB 3 samples Active Acquisitian cC D E un H steroidsU2 INJOUT Complete ao H steroids02_INJO03 Complete on W steroids012_INJO02 Complete d H steroidsQ3 IMJOUT Complete E ee I steroids 13 030805135212 Acquiring a W stercide14 Pending B steroide15 Pending es H stercids16 Pending 20 H steroids17 Pending 10 Processing Queue Empty Ready Reporting Queue Empty Ready es 1 0 1 5 2 0 RT mini For descriptions of all the features of the real time display see Real time Display on page 185 Thermo Scientific QuanLab Forms 3 1 User Guide 13 2 Getting Started Choosing a Mode QuanLab Forms Dashboard A dashboard for a Manager who has permission for all modes looks like this IN Thermo QuanLab Forms ek A 2 Real Time Status r Help Log Off Wu Production To begin Method Development Select a work area
294. sity I Qual m z 42 00 Area 1705608 Ratio 29 97 96 Range 0 00 96 50 04 96 4 4 4 6 4 8 5 0 RT min RTimin Qual m z 109 00 Area 336701 Ratio 59 45 Range 30 81 90 81 Relative Intensity Relative Intensity 4 4 4 6 4 8 5 0 RT min RT min Flag legend LOD lt J lt LOQ I lon ratio failure C Carryover Linearity limit D Detection limit Q Quan limit POS Rpt limit b Blank s Solvent blank QuanLab Forms 3 1 User Guide 271 Thermo Scientific A Reports sample Standard Reports High Density Sample Report 3 Lab name Thermo Fisher Laboratory Instrument ThermoFisher Instrument User AMERYVessie butler Batch March48270B 8level 342010 a Sample ID 596 diesel High Density Sample Report 3 Filename 342010 a004 Method Cali File EPAMethod8270B 8level Sample Name File Date 3 4 2010 12 33 49 PM Page 1 of 18 March48270B 8level 342010 a EPAMethod8270B 8level EC25B 8level 322010 a March48270B 8level 342010 a calx Comment Pyridine RCRA 261 211 2g 291 Methyl methanesulfonate Quan m z 80 00 M l 3 8 4 0 4 2 FRT min 2 fluorophenol sur gt 112 00 4466909 Peak Area 4466909 in 4 02 pu 69 ng uL Quan I 3 8 4 0 4 2 RTimin N Nitrosodiethylamine_APP9 Quan m z 102500 I 4 0 4 2 4 4 RT min Ethyl methanesulfonate Quan RTimin phenol d5 sur 99 00 5690795 red 5690795 Quan 416 425 gt
295. soJIIN N SSed 00009 qn 6u 8v9 6 1n 6u 8v9 6 ezr 44 besny ESOLBVE 00 ZLL LO v ans joueudojonj z q Wes 005 0 n Bu 0190 3n 6u 0190 1000 44 oDeJoAy 82191 00 08 LOY ejeuojnseueujeur AYO ssed 0090 nyBu 670 0 nyBu 670 0 L00 0 44 ebelany elec 00 88 ve 6ddv euiue Auje AujeulosodIN N SSed 0080 1n 6u L00 0 1n 6u L00 0 00070 JY oBeloAV Z 00 6 Bee eulloold z ssed 0080 qn 6u 2000 qn 6u 2000 0000 44 abesany ELZ 00 62 LIZ WHOM ulpu d sBe j 9U02 XEN syun Suoo sun Suoo esuodsey ed L ening esuodsey uo O l spunodwog9 j3eBue L panjeg pejoefu 48 eDeeAy ssed 000 09 qn 6u 1SV OF 1n 6u 1SV OF 1580 44 abelany 6cvOLOE 00 vvZ sgz ns pLp ikueudjey d ssed 000 09 qn 6u 80 9 1n 6u 80 9 400 44 abesany LVEQ6E 00 0 966 ans joueudoujouqui 9 pz SSed 00009 3n 6u 8S9 Or qn 6u 8S9 Or 6v 0 4y aberany 67 000 00 28 Iz ans gp euezueqoaju ssed 000 09 nyBu v99 n 6u v99 ers 44 abelany hLYSLSY 0066 0L S ans gp joueud sBe 4 QUOD XEN spun Suoo spun Suoo esuodsey ed eain esuodsey uo o 14 sejeboung peyeinojeg pepeluj 34 oBesony qn 6u 000 07 qn 6u 00007 000 0 44 oBeJony 08 8S0 00 792 69S SI ZzLO 3N31AM3d qn 6u 000 07 qn 6u 00007 000 0 44 BeJ AV LOLVLSE 00 0v2 Gel SI ZLA I3NISANHOI nyBu 000 0t n 6u 000 0t 00070 44 eDeJoAy 8690298 00 881 S 0l 0LG 3N3HHINVN3Hd qn 6u 000 0r qn 6u 00007 000 0 44 BeJ AV v689cVS 00 v9 90 6 SI 0LO 3N3H1HdVN3OV 3n 6u 00007 qn 6u 00007 0000 44 abesany 816 098 00 9 1 S04 SI 9Q
296. specific range of the data In conjunction with the filter the QuanLab Forms application uses the trace to identify the characteristic ions for a compound The options are Mass Range TIC or Base Peak QuanLab Forms 3 1 User Guide 97 4 Using the Method Development Mode Working with Master Methods Table 19 Signal parameters Sheet 2 of 2 Parameter Description Ranges A range of ions for detection and integration Entering a single value in the Start m z cell defines a range of one amu centered on that value To specify a range that is narrower or wider than this range specify both a start and end value Multiple ions are summed by adding rows to the Ranges grid m z The initial mass to charge ratio 98 QuanLab Forms 3 1 User Guide Thermo Scientific Thermo Scientific Detect 4 Using the Method Development Mode Working with Master Methods Use the Detect page to define the peak detection algorithm and its options and to determine the area under a curve There are two different modes Standard Genesis and High ICIS On this page you can specify how you want each mode to run Figure 17 Detect page for Standard Genesis Quan peak 465 30 419 76 Relative Intensity Lh te RE no amp tm Popo oO oe ooo GD RT min a ignal Detect Sie Standard Genesis BIC Wr F arest AT Smoothing E S M threshold E Ll I Enable valley detection Expected width sec l Conztrain peak width
297. splays it in Batch View From Batch View you can submit the batch for acquisition processing or report generation See Submitting a Batch on page 176 Next Opens the Calibration and Compound Selection page where you can edit the calibration file or edit the list of compounds you want to identify Available only when Modify Calibrations or Active Compounds by Group is checked Cancel Immediately exits the Batch Wizard and does not save the batch There is no confirming message Selecting Calibration Files and Compounds From the Calibration and Compound Selection page you can edit the calibration file or edit the list of compounds you want to identify Follow these procedures To add calibration data to the calibration file To identify specific compounds or groups of compounds To add calibration data to the calibration file 1 To add calibration data from another batch to the current calibration file click Extend Calibrations The Select a Calibration File to Use dialog box opens The dialog box lists only calibration batches that use the same master method as the current batch Select a calibration file to use Batches with calibration files Calibration batch Date Method 067_3162010_e 3716 2010 10 30 15 AM 196 QuanLab Forms 3 1 User Guide Thermo Scientific 5 Using the Production Mode Working in Batch View 2 Select a calibration file to append to the current calibration file and click OK The Qua
298. ss samples that have already been acquired You can choose to acquire and process unacquired samples including re injections You can choose to create reports for all submitted samples 3 Click OK To submit selected samples 1 Select the samples you want to submit 2 Do one of the following Right click and choose Submit Selected Samples from the shortcut menu _Or Click the Submit Selected Samples icon HB 3 From the Submit Options dialog box select if you want to process data and create reports in addition to acquiring the samples You can choose to process samples that have already been acquired You can choose to acquire and process unacquired samples including re injections You can choose to create reports for all submitted samples 4 Click OK 176 QuanLab Forms 3 1 User Guide Thermo Scientific 5 Using the Production Mode Working in Batch View Observing the Real time Display Thermo Scientific You can access the real time display from the dashboard and from any mode in the QuanLab Forms application To access the real time display from the dashboard Click Real Time Status Real Time Status The real time status displays at the bottom of the dashboard To access the real time display from any of the modes Click Real time status ni Real time status The real time status displays at the bottom of the current view The real time status display has four additional pages
299. sses of method creation loading samples automatically generating data manually reviewing and editing results and finalizing the data review and reporting process The QuanLab Forms software package includes data acquisition processing reviewing and reporting capabilities designed to assist analysts in environmental and food safety applications The application has a fully automated acquisition mode and a manual review mode You can use the data acquisition system to create and submit batches and monitor real time review of results The QuanLab Forms application uses a comprehensive processing method to provide improved handling of ion ratio calculations reviewing and reporting In addition the application provides a mass spectral comparison capability and an integrated connection between the processes of data review and reporting Key features include the following Role based authorization for Manager IT Administrator Supervisor Technician and QAQC quality assurance roles Configuration mode with user administration project administration datastore administration and application administration Method Development mode with instrument method editor processing parameters QAQC parameters and reporting options Production mode with batch views data review local method views and report views Database capable method development Quantification workflows supporting capabilities present in the LCquan and LabF
300. strator 8 Password parameter logon screen 9 user administration 23 Path parameter 61 Peak detection settings Calibration Curve page 216 Confirming Ions page 218 Ion Overlay page 221 Spectra page 217 Peak height parameter Genesis 101 ICIS 105 Peak noise factor parameter 104 Peak S N cutoff parameter 101 Percentage parameter 126 Phone Number parameter 23 Polarity parameter Acquisition List 83 Compound datastore 36 Precursor Mass parameter Acquisition List 83 Compound datastore 36 Print parameter Batch Template Editor 185 custom reports 135 standard reports 134 Product Mass parameter Acquisition List 83 Compound datastore 36 Production command 14 Thermo Scientific Project Administration view 28 projects and subprojects creating 28 0 QAQC Flags parameter 238 QAQC page Master Method View 120 QAQC role 27 QC Check page Master Method View 123 QC Levels page Master Method View 117 QC1 QCn parameter 119 QED library installing 10 Qlon parameter 239 Qual Mode 200 Qualitative peak processing template parameter 78 quality check standard QC Std sample definition 199 Quan Flags parameter 238 Quan mass parameter 239 Quan Mode 200 Quan peak m z parameter 238 Quan peak response parameter 238 Quan peak RT parameter 239 Quick mode parameter 188 R 2 threshold parameter 122 Ranges parameter Detection 98 Ratios page Master Method View 112 Raw filename parameter 61 Real Time Status command 14 real ti
301. t set up a user account for you The administrator assigns you a user name and password and gives you permission to access specific modes 8 QuanLab Forms 3 1 User Guide Thermo Scientific 2 Getting Started Installing the QuanLab Forms Application 2 Enter your password If your user name and password do not match the system reports this error Login Invalid username or password Correct the user name or password or contact your system administrator 3 Click Login The QuanLab Forms dashboard opens See QuanLab Forms Dashboard on page 14 4 To exit the QuanLab Forms application without logging on click Exit QuanLab Forms IMPORTANT If you are the administrator logging on with user security enabled use Administrator Password as the username password Figure 1 QuanLab Forms logon screen Thermo QuanLab Forms Welcome username and password CY Exit QuanLab Forms SCIENTIFIC Table 1 Logon screen parameters Parameter Description Username The user s assigned user name Password The assigned password for the user name Login Verifies the user name and password and displays the dashboard Exit Quan Lab Forms Quits the QuanLab Forms application Thermo Scientific QuanLab Forms 3 1 User Guide 9 2 Getting Started Installing the QED and NIST Libraries Installing the QED and NIST Libraries When you are using triple quad instruments follow these instructions to install the NIST
302. t particular sample and grays the compounds in the Compounds list For a calibration standard the application no longer uses the data files calibration point for the calibration and removes it from the graphical view of the calibration curve displayed in the Qualification pane It is no longer part of the result set n Qual Mode the Samples list works with the Peaks pane to select a unique sample and peak combination which then has its textual and graphical values displayed in the Qual Mode pane The Flags column in the Samples list displays a caution flag if the sample is not in compliance with the method criteria Method Batch reference cal test Instrument Thermoh Status Flags Filename Sample type Sample level Sample ID ue a solvent blank Solvent Blank BEEN solvent blank 5 ng uL 3 level Unknown Qual ena 10 ngul level Unknown lev sample flags Status indicators To open a dialog box with a list of problems found in the sample click the caution flag The dialog box does not list compounds that are not found in Unknown sample types Status Indicators Status indicators show the current status of each sample during the acquisition and processing Orange for samples that are currently acquiring Blue for samples that have not been acquired Yellow for samples that have been acquired and not processed Green for samples that have been acquired and processed 202 QuanLab Forms 3 1 User Guide Th
303. tcut menu The QuanLab Forms application creates a copy of the selected sample and appends INJ001 to the file name Additional re injections of the same sample are numbered INJ002 INJ003 and so forth The QuanLab Forms application copies all parameter values from the original sample To edit column values 1 For each sample double click the Filename column or right click and choose Browse in Raw File from the shortcut menu and locate the raw data file to use for the sample You can also browse in multiple raw data files to create multiple samples 2 For each added sample click the Sample Type column and select a sample type from the list Available OLF sample types Matrix Blank Solvent Blank Unknown Qual Unknown Cal Std Breakdown QC Std 3 For each Cal Std or QC Std sample click in the Sample Level cell and select a level from the list The sample levels were defined in the master method If there is nothing to select in the Sample Level list do the following a Return to the Method Development mode b Open the method c Click the Compounds tab d Click the Calibration Levels tab e Add the levels f Save the method g Return to the Production mode and begin this batch again You must close your original batch without saving and start a new batch For detailed instructions see Chapter 4 Using the Method Development Mode 4 Enter or edit the values for the remaining columns 168 QuanLab Forms
304. te Selection Batch Specification Finish Calibration and Compound Selection 4 To open the Batch Wizard Choose File New Batch Using Wizard from the main menu The Batch Template Selection page of the Batch Wizard opens See Batch Template Selection page on page 188 186 QuanLab Forms 3 1 User Guide Thermo Scientific 5 Using the Production Mode Working in Batch View Selecting a Batch Template From the Batch Template Selection page you can create a list of samples to acquire or process To create a sample list 1 From the Project list select a project 2 From the Subproject list select a subproject The Available Templates area lists all the templates in the specified subproject 3 Select a starting vial position The default is vial position 1 but you can choose to start your acquisition at any vial position 4 Optional To simplify the sample list select the Quick Mode check box Quick Mode limits the columns of information in the Batch Specification page to the following Sample Type Sample ID Injection Volume Conversion factor 5 From the Available Templates list select a template that defines the layout you want to use The Template Layout area displays sample information in the selected batch template and a list of methods that use the same assay type as your template Available Templates Available Methods BatchT emplates BatchTemplatez BatchT emplatel Method lb r Templat
305. te the ion ratios you can see the updated ion ratios on the Ratios cc 55 page for the confirming ions See Ratios on page 112 To add a quan peak In the raw file spectrum pane pause the cursor over a peak The red box indicates the selected peak Right click and choose Add This Mass as New Quan Peak from the shortcut menu A new quan peak is added to the compound LS Quan peak miz176 02 Relative Intensity 2 4 2 6 2 8 10 0 RT min You can use the shortcut menu on the spectrum pane for this new quan peak to perform any of the tasks you could perform on the original quan peak To add a mass as a new compound In the raw file spectrum pane pause the cursor over a peak The red box indicates the selected peak Right click and choose Add This Mass as New Compound from the shortcut menu The QuanLab Forms application performs a library search for the selected compound The application uses the first match it finds as the compound name the base peak of the mass spectrum as the quan peak and the second and third largest ions as the confirming ions If the name of the first match is already in the library the Add New Compound dialog box opens with the matching compound selected QuanLab Forms 3 1 User Guide 91 4 Using the Method Development Mode Working with Master Methods 92 QuanLab Forms 3 1 User Guide Add new compound Mame af new compound Methylene Chloride Me
306. ted peak ratios with this spectrum Set this mass as quan Adds the quan mass of the selected ion to the quantitation mass mass used for the quan peak You can choose to update the ion ratios or not update the ion ratios using this reference spectrum Add this mass to Adds the selected mass to your existing quan mass range You can existing quan mass range choose to update the ion ratios to adjust the confirming ion comparisons to the new summed quan peak signal Thermo Scientific QuanLab Forms 3 1 User Guide 111 4 Using the Method Development Mode Working with Master Methods Table 22 Spectrum shortcut menu functions Sheet 2 of 2 Functions Description Set this mass as new Adds a new quan peak to an existing compound quan peak Add this mass as new Adds one or more confirming ions to an existing compound confirming ion Reset scaling Returns the chromatogram or spectrum display to its original size Ratios Use the Ratios page to define the criteria for evaluating the confirming or qualifying ions The QuanLab Forms application detects compounds that have confirming ion values outside their acceptable window and flags them in Production mode and on reports L l 2 To specify ion ratio criteria Enable or disable the use of the particular confirming ion In the Target Ratio box select the theoretical ratio of the confirming ions response to the quantification ions response In the Window Type box sel
307. ter method 5 a ee Table 13 Method Forge parameters Sheet 1 of 2 Parameter Description Method template selection Use the default Creates a new method with the default template template Select a custom Lists all the available method templates template For detailed instructions about creating a custom method template see Creating a Method Template on page 141 Name the master The name for the new master method method Automatically create When the acquisition completes Method Forge performs peak the master method detection library searching and characteristic ion and reference spectrum identification This information is loaded into a new master method This process occurs immediately when you specify an existing raw data file 60 QuanLab Forms 3 1 User Guide Thermo Scientific Thermo Scientific 4 Using the Method Development Mode Working with Master Methods Table 13 Method Forge parameters Sheet 2 of 2 Parameter Raw file selection Use an existing raw data file Acquire a new raw data file Instrument method Raw filename Path Sample comment Manual injection Use autosampler Vial position Injection amount Function button Overwrite OK Cancel Description Enables the Raw Filename box where you can select a raw data file to use to create the master method Enables functions to acquire data to create a raw file to use to create the master method The saved
308. the Batch Specification page to the following Sample Type Sample ID Injection Volume Conversion Factor All batch templates saved in the Thermo QuanLab Forms V Templates WBatches folder Displays sample information in the selected batch template Lists all master methods created with the same assay type as the selected batch template Thermo Scientific Table 44 Batch Template Selection parameters Sheet 2 of 2 Parameter Description Next Cancel Specifying a Batch 5 Using the Production Mode Working in Batch View Returns you to the Batch Specification page where you can enter a sample ID a sample name or comment You can also add or remove samples from the sample list or edit the column values for the samples See Specifying a Batch on page 189 There is no confirming message Immediately exits the Batch Wizard and does not save the batch From the Batch Specification page you must enter either a sample ID sample name or comment You can also add or remove samples from the sample list or edit the column values for the samples The batch template might contain many samples that you do not want to use for your batch If you do not enter a sample ID sample name or comment for these samples the QuanLab Forms application discards them when you save the batch S l To enter a sample ID sample name or comment In the Sample ID column type an identifier The identif
309. the Production Mode Working in Data Review Qual Mode 222 ly Status Flags Filename OD east Calibrator eB ealstd 5 ngal Aas cal std 100 ne eM x Specimena je The Qual Mode displays detected peaks for the selected sample and lets you manually add peaks samples list Peaks pane Method lib cal test Sample type Quan Fitter c Full ms 35 00 500 00 Mode Instrument ThermaoFisher Instrument IE c Full ms 35 00 500 00 x PeakRT mn SI RSI MP gt 0280 498 930 C t Sample level Sample ID Qual 100 7 05 9 60 t Hode m 4 OF 2 5 00 m 13 53 60 11 18 uus ue sm C 720 El xi 11 39 40 ds 5 90 9 17 un 1437 18 12 20 4 1 76 235 292 353 l 140 IM _ LA LLL i T I Lil LAE LRL a AN k nn Ly I LP LU A ll N i Ne une 2 3 t 5 6 7 8 10 11 12 13 14 15 16 17 RT min RT 12 52 278 Dn Rank Sl RSI MP AA 270400783 18 AH 121437116 78 5 N 34113 0 pis t eg pp 11400 150 00 224 00 E 50 100 150 200 gt F so r 240 13 E sts 35503 429 4 12 4 12 6 190 300 400 RT min m z me _ Chromatogram Qual peak pane opectra pane Ranking pane navigation pane Tip To resize the panes drag the separators that divide the panes In addition to the Samples List the Qual Mode view displays data in the following panes e Peaks
310. the QuanLab Forms application defines the right and left edges of the peak when the S N reaches a value less than 200 Range 50 0 to 10000 0 Thermo Scientific QuanLab Forms 3 1 User Guide 101 4 Using the Method Development Mode Working with Master Methods 102 Table 20 Detect parameters for Standard Genesis Sheet 3 of 3 Parameter Valley rise 96 Valley S N Description The peak trace can rise above the baseline by this percentage after passing through a minimum before or after the peak This method drops a vertical line from the apex of the valley between unresolved peaks to the baseline The intersection of the vertical line and the baseline defines the end of the first peak and the beginning of the second peak When the trace exceeds rise percentage the QuanLab Forms application applies valley detection peak integration criteria This test is applied to both the left and right edges of the peak The rise percentage criteria is useful for integrating peaks with long tails Range 0 1 to 500 0 Specifies a value to evaluate the valley bottom Using this background scans parameter ensures that the surrounding measurements are higher Range 1 0 to 100 0 Default 2 0 Number of background scans performed by the QuanLab Forms Report noise as application Determines if the noise used in calculating S N values is calculated QuanLab Forms 3 1 User Guide using an RMS calculation or peak to pe
311. the columns To remove samples from the list QuanLab Forms 3 1 User Guide 165 5 Using the Production Mode Working in Batch View 9 l To create a batch Click Production from the dashboard or the navigation pane The Production navigation pane opens In the Batch View task pane choose New Batch or choose File gt New gt Batch A new unnamed batch opens with one Unknown sample You must choose a master method before you can save your new batch Choose a master method from the Method list Method1 5 Method 64 Method BB Methad22B Methadz2C Is Choose File gt Save gt Batch The Batch Save dialog box opens Batch Save Gl Project E Subproject Project Select a project and a subproject and enter a name for your new batch Tip To enable the Save button you must select a subproject and enter a unique batch name If the Save button is not enabled either you have entered a name that is already used or you have not selected a subproject Click Save To add samples to the list Right click the sample list pane and choose Add Sample from the shortcut menu or use the Add Sample icon to add multiple sample rows Add Sample icon The QuanLab Forms application adds the specified number of new empty samples to the end of the sample list 166 QuanLab Forms 3 1 User Guide Thermo Scientific 5 Using the Production Mode Working in Batch View To
312. the method template Choose File gt Save from the Method Template Editor menu The Save Method Template dialog box opens Do one of the following Typea new name for the master method and click OK Or Select a method name to overwrite and click Overwrite The QuanLab Forms application saves the new method template in the following folder Thermo QuanLab Forms Templates Methods QuanLab Forms 3 1 User Guide 145 4 Using the Method Development Mode Working with Master Methods Figure 36 Method Template Editor Method Template Editor lib File ior Find the peaks Handle confirming ions Sensitivity High ICIS Include confirming ions l Limit the retention time range Number of confirming ions Min AT min 0 00 apecify default ion ratio ranges Max RT min lon coelution mir Enable peak threshold of largest peak By height By area Window type Absolute Window 2 ce spectrum Unly select top peaks Calibrate the compounds Select the tap By height Be D RT E ternal L Ep ara Curve type pom Identify the peaks Origin Ignore Use these libraries Weighting MAINLIE Hespanse via Wualitative Peak Processing ISTO matching min Lirrut library hits Exclude matching quan peaks Erlen Merere Search Index s c T Exclusion window min These parameters may also be used for qualitative peak pr 146 QuanLab Forms 3 1 User Guide Ther
313. thyl methanesulfonate Aniline Quan mi Total A al Are 5690795 Peak ak Area 5690795 Z idee Bplative 1 4 4 4 6 4 8 5 0 x e RT min RT min RT min Bis 2 chloroethyl ether 2 chlorophenol Benzyl alcohol Quan mi Quan m z 128 00 Quan m z 108 00 ur Total Total 7835 al Area 3259901 Total Area 29503 Peak Peak ak Areh 3259901 Peak RTS RT 35 RTS l RT min RT min 3 Methylphenol amp 4 methylphenol Quan m z 107 00 gt s Total Area 33677 o weReensi A v Oo 8 5 8 5 8 6 0 6 2 l RTimin l RTimin Total 3 2 P SRensi 6 11 6 19 6 0 6 2 RTimin RTimin RTimin Hexachloroethane Quan m z 117 00 NH 4653618 4653618 A v Oo ions EHE weRensi 6 2 5 5 6 6 3 6 4 6 5 RTimin RTimin RTimin Flag legend LOD lt J lt LOQ I lon ratio failure C Carryover Linearity limit D Detection limit Q Quan limit POS Rpt limit b Blank s Solvent blank 274 QuanLab Forms 3 1 User Guide Thermo Scientific A Reports sample Standard Reports High Density Sample Report 1 Long High Density Sample Report 1 Long Lab name Thermo Fisher Laboratory Page 1 of 9 Instrument ThermoFisher Instrument Method March48270B 8level 342010 a EPAMethod8270B 8level User AMER jessie butler EPAMethod8270B 8level Batch March48270B 8level 342010 a Cali File EC25B 8level 322010 a March48270B 8level 342010 a calx File Date Comment
314. thylene Chloride HL 85508 BP 43 39 Relative Intensity eo coc o iho m T7207 793 00 oa m Library results 785 SI 388 MP 1 ad Methylene Chloride MAINMLIE ML 994 BP 49 00 t em t Relative Intensity B oF e ho m 14 00 3400 31 00 9 00 Pwrazine 1 4 dioxide MAIMLIB NL 999 BP 112 00 112 00 m b To use a compound other than the compound chosen by the QuanLab F 3 Optional In the Add New Compound dialog box make any of the following changes Change the name for the compound in the Name of New Compound box orms application scroll to the spectrum for that compound and select the compound name in the header of the spectrum pane v Purazine 1 4 dioxide MAINLIB ial 4 select compound ao te c E e 60 E m li E hz t 20 00 4 00 m c Click the Type of Compound to Add list and select a compound type 4 Click OK S 410 MP 1 ML 889 BP 112 00 112 00 Thermo Scientific 9 l 2 Thermo Scientific 4 Using the Method Development Mode Working with Master Methods To replace a confirming ion Click the pane for the confirming ion that you want to replace In the raw file spectrum pane pause the cursor over a peak The red box indicates the selected peak Right click and choose Set this Mass as New Confirming Ion from the shortcut menu The QuanLab Forms application replaces the confirming ion with
315. tific A Reports Report Flags Values on a report that are the result of a manual integration will use an uppercase M to signify a manually integrated quantification ion and a lowercase m to signify a manually integrated qualifying confirming ion On alternative reports manual integration are signified by a black box around the value QuanLab Forms 3 1 User Guide 255 A Reports sample Standard Reports Sample Standard Reports This section shows samples of the following standard report types Batch Report Blank Report Breakdown Report Calibration Report Chromatogram Report Compound Calibration Report Compound Calibration Report Alternate Confirmation Report Confirmation Report 2 High Density Calibration Report High Density Internal Standard Report High Density Internal Standard Report Long High Density Sample Report 1 High Density Sample Report 1 Long High Density Sample Report 2 High Density Sample Report 2 Long High Density Sample Report 3 High Density Sample Report 3 Long Internal Standard Report Ion Ratio Failure Report Manual Integration Report Method Report QC Standard Report Quantitation Report Quantitation Report 2 Solvent Blank Report Surrogate Recovery Report Tip To easily view reports in landscape format choose View gt Rotate View gt Clockwise from the Adobe Acrobat viewer menu 256 QuanLab Forms 3 1 User Guide Thermo Scientific A Reports sample Standard Reports Bat
316. tional re injections of the same sample are numbered INJ002 INJ003 and so forth The QuanLab Forms application copies all parameter values from the original sample Previously acquired samples are indicated with a green status indicator acquired and processed and are grayed out Samples created for re injection are indicated with a blue status indicator not acquired Q ca sd 50 INJDOI Cal Std 10 Q ca sd 50 INJDO2 Cal Std 10 Cal Std 10 To save this batch with the new samples for re injection choose File Save Batch from the main menu QuanLab Forms 3 1 User Guide 173 5 Using the Production Mode Working in Batch View Figure 39 Batch View page mise Methadzl 42 w DAUALA Thermo Scientific Instrument Sample Sample Vial Injection Conv level name position volume Factor Fe Mapa deme o m nm Fei Uie fse 2 m t me uno sme a 99 tm Het Union smpe na MEN Table 41 Batch View parameters Sheet 1 of 2 Sample ID Comment Status Filename Sample type Parameter Description Method Method to use for acquiring or processing the batch Instrument Instrument specified in the method used for the batch Column values Status Orange for samples that are currently acquiring Blue for samples that have not been acquired Yellow for samples that have been acquired and not processed Green for samples that have been acquired and processed Filename Name of the raw
317. tiple samples of one level multiplied by 100 and then divided by the average of the multiple samples of that level This calculation is based on the calculated amounts Coefficient of Variation Standard deviation of the multiple samples of one level multiplied by 100 and then divided by the average of the multiple samples of that level This calculation is based on either the area or height of the peaks Thermo Scientific 5 Using the Production Mode Working in Data Review Quan Mode The Quan Mode displays quan peak and confirming ion information for selected compounds that are found in the processed samples samples List Compounds pane Method lib cal test Instrument ThermaFisher Instrument W Status Flags Filename Sample lupe Sample level Sample ID 0 cases Caste Beal std ng e Ci Compounds WB 1 2 4 5 Tetrachlorobenzene Ul 12 4 Trichlorabenzene 9 1 2 Dichlorabenzene WS 1 3 DicHlorobenzene E 1 4 Dichlorobenzene WS Hesachlorobutadiene MNN WEE een EET EE Quan Peak 1 I BED spectra Confirming lons gt cal std 100 Cal Std aeg 1 3 Dichlorabenzene RT 4 38 RT 4 38 leveld RT 4 38 level RT 4 38 RT 4 38 RT 4 38 Ax 29239420 11 AR 18174603 22 AR 8953539 78 AH 21283268 25 AH 13295232 39 AH 649374430 5 N 25478 20s E 5N 8318 05g N 4633 Onus 2100 E 100 100 5 D z 80 ap an E gt eo 60 5D qi a
318. tivity Detection method Smoothing Area noise factor Peak noise factor Baseline window Constrain peak width 104 QuanLab Forms 3 1 User Guide Description Specifies the High ICIS peak detection algorithm Highest peak uses the highest peak in the chromatogram for component identification Nearest RT uses the peak with the nearest retention time in the chromatogram for component identification Determines the degree of data smoothing to be performed on the active component peak prior to peak detection and integration The ICIS peak detection algorithm uses this value Range Any odd integer from 1 through 15 points Default 1 The noise level multiplier used to determine the peak edge after the location of the possible peak The ICIS peak detection algorithm uses this value Range 1 through 500 Default 5 The noise level multiplier used to determine the potential peak signal threshold The ICIS peak detection algorithm uses this value Range 1 through 1000 Default 10 The QuanLab Forms application looks for a local minima over this number of scans The ICIS peak detection algorithm uses this value Range 1 through 500 Default 40 Constrains the peak width of a component during peak integration of a chromatogram You can then set values that control when peak integration is turned on and off by specifying a peak height threshold and a tailing factor Selecting the Constrain Peak Width check box ena
319. tness 1 000 TargetsSplit DFTPPSplit lon range calc method Quan mass 74 00 79 00 93 00 88 00 80 00 112 00 102 00 79 00 99 00 94 00 93 00 93 00 167 00 128 00 146 00 152 00 146 00 108 00 146 00 107 00 45 00 100 00 107 00 105 00 70 00 106 00 117 00 82 00 77 00 114 00 82 00 265 75 139 00 122 00 93 00 197 92 162 00 180 00 136 00 128 00 127 00 162 00 213 00 225 00 184 14 84 00 246 00 107 00 162 00 Method Report Level RT Window 2 54 30 00 2 59 30 00 3 36 30 00 3 46 30 00 3 80 30 00 4 02 30 00 4 29 30 00 4 63 30 00 5 11 30 00 5 13 30 00 5 18 30 00 5 24 30 00 5 24 30 00 5 32 30 00 5 51 30 00 5 57 30 00 5 59 30 00 5 71 30 00 5 77 30 00 5 84 30 00 5 88 30 00 5 99 30 00 6 02 30 00 6 03 30 00 6 03 30 00 6 07 30 00 6 17 30 00 6 21 30 00 6 23 30 00 6 40 30 00 6 50 30 00 6 52 30 00 6 61 30 00 6 64 30 00 6 75 30 00 6 75 30 00 6 88 30 00 6 98 30 00 7 05 30 00 7 08 30 00 7 13 30 00 7 14 30 00 7 19 30 00 7 23 30 00 7 51 30 00 7 51 30 00 7 54 30 00 7 68 30 00 7 76 30 00 View Width 1 00 1 00 0 75 1 00 0 75 0 75 0 75 0 75 0 75 0 75 0 30 0 75 0 75 0 75 0 75 0 75 0 75 0 75 0 75 0 75 0 75 0 75 0 75 0 75 0 75 0 75 0 75 0 75 0 75 0 30 0 75 0 75 0 75 0 75 0 75 0 75 0 75 0 75 0 75 0 75 0 75 0 75 0 75 0 75 0 75 0 75 0 75 0 75 0 75 Page number Use as reference No No No No No No No No No No No No No No No Yes No No
320. trument method 1 Click New Instrument Method in the Instrument View task pane The Thermo Xcalibur Instrument Setup opens This example instrument setup shows multiple configured instruments FA untitled Thermo Xcalibur Instrument Setup File TRACE Help Bag S x So 25 000 0 20 040 0 60 0850 1 00 1 20 1 40 160 1850 200 220 230 260 250 300 Oven Enable Cryo Max Temp C 350 Past Hun Conditions Temperature C 9 Time min 9 Pressure Left psi 05 Pressure Right psi 05 Acquisition Time mir Oyen Runtime 300 1505 Hamps Hate Temp Hold Time Ce mri PC minutes Initial 40 1 00 Hamp 1 10 0 AL 1 00 Preo Aun Timeout min 10 00 E quilibratian Time min 0 50 TRACE GC Ultra C Specific Time 2 Click the icon for the instrument you want to use for the method 3 Edit the values on the instrument page 4 From the main menu on Thermo Xcalibur Instrument Setup choose File gt Save As The Save As dialog box opens 152 QuanLab Forms 3 1 User Guide Thermo Scientific 4 Using the Method Development Mode Working with Instrument Methods Save As Save in C methods gt de jt le accelal meth le instrumenti meth My Recent Documents My Computer File name accelaz meth hu Network Save as type Methods meth Places Header Information Monday January 04 2010 4 35 44 PM Mond
321. ty Internal Standard Report High Density Internal Standard Report Lab name Thermo Fisher Laboratory Page 1 of 20 Instrument ThermoFisher Instrument Method EC25B 8level 322010 a EPAMethod8270B 8level User AMERYessie butler EPAMethod8270B 8level Batch EC25B 8level 322010 a Cali File EC25B 8level 322010 a calx Sample ID Filename Sample Name File Date Comment 10ng 3 1 2010 1 37 46 PM N Nitrosodimethylamine Qual m z 42 00 Qual m z 43 00 1 4 DICHLOROBENZENE DA IS Quanomiz 74 00 Area na Quan m z 152 00 x Total Ratio Total Are 3099422 Peak Arba 510363 Range Peak Area 3099422 R 2 54min 2 54 RT25 5j Amot 9 764 ng uL i Amount 20 20 2 TAmo rtt J p 2 4 2 6 2 3 0 j B 4 2 6 2 8 3 0 5 2 5 4 5 6 5 8 RTimin RTimin RTimin RTimin Pyridine_RCRA Qual m z 52 00 Qual m z 51 00 1 4 DICHLOROBENZENE D4_ IS Quammj z 79 00 Area 347313 zan Areas xr Quan m z 152 00 gt Ratio 34 33 Ratio ange 4 04 64 04 R nge 50 50 2 2 4 2 6 2 8 3 0 2 4 2 6 2 8 3 0 RTimin RTimin 2 Picoline Qual m z 66 00 Qual m z 92 00 1 4 DICHLOROBENZENE D4_ IS Quan m z 93 00 M Quan m z 152 00 sa 27 Total 3099422 10 00 96 53 68 96 Peak Area 3099422 s RT 5 57 Amount n 10 310 315 329 352 351 355 E 3 0 3 2 3 4 3 6 3 0 3 2 3 4 3 6 5 2 5 4 5 6 5 8 RT min RTmin RTimin N Nitrosomethylethylamine_APP9 1 4 DICHLOROBENZENE D4_ IS Quan m z 88
322. uan peak Contirming peak 1 Relative Intensity w b mo oo Oo Oo 50 475 487 509 531 538 5 0 5 5 5 0 n2 RT min RT min Detect Signal Detect Ratios NL 656115 BP 200 78 HEERE in e m m Relative Intensity ho e 209 03 213 83 i To zoom in the chromatogram or spectrum displays 1 Drag the cursor to delineate a rectangle The display zooms into the specified rectangle 2 To return to the original display right click and choose Reset Scaling from the shortcut menu 110 QuanLab Forms 3 1 User Guide Thermo Scientific 4 Using the Method Development Mode Working with Master Methods Figure 19 Spectrum page QuanPeakT Quan peak 5 1 RT min Signal Detect Spectrum ML 100 BP 201 00 201 00 Applv background subtraction to peak and set as reference spectrum B gt Update confirming ion ratios with this spectrum 117 06 t 60 Set this mass as quan mass E M 166 05 Add this mass En existing quan mass range a O4 05 204 98 Set this mass as new quan peak 20 214 59 Add this mass as new confirming ion n got 100 200 30 Reset scaling m z Table 22 Spectrum shortcut menu functions Sheet 1 of 2 Functions Description Apply background Applies the background subtraction values specified on the subtraction to peak and General page and uses this spectrum as the reference spectrum set as reference spectrum Update confirming ion Updates the confirming ion ratios using the selec
323. uanLab Forms 3 1 User Guide Thermo Scientific 4 Using the Method Development Mode Working with Master Methods QC Check Use the QC Check page to review the calibration on an ongoing basis The QuanLab Forms application makes the evaluation by comparing the quality check standard results for each compound in the sample to the initial calibration using values defined on this page On the QC Standard report the QuanLab Forms application flags the calculated values for internal standard compounds that exceed these limits For linear and quadratic modes the maximum difference for the calculated concentration in the QC Check sample versus the theoretical value is set on the QC levels page of the Compounds page Figure 26 OC Check page General Compounds a Groups AT Compound Max AF Diff Min AF 1 76 00 Acetamiprid 20 00 0 000 a 1 Methyldodecylamine 20 00 0 000 Table 29 QC Check parameters Parameter Description RT Retention time The time after injection at which the compound elutes The total time that the compound is retained on the GC column Compound The compound name Max RF Diff 96 The maximum deviation between the response factor RF of the QC Std sample and the average response factor from the calibration when in average RF mode Min RF The minimum response factor for the QC Std sample when in average RF mode Shortcut menu Copy down Copies the selected column value to all rows in that column For
324. uantitative and qualitative analysis of samples QuanLab Forms 3 1 User Guide 199 5 Using the Production Mode Working in Data Review Working in Data Review From the Data Review view you can view the data generated by the master method Use the Data Review view to verify the data for a sample specific compound before you generate reports You can use the functions in the Data Review view to investigate and edit the quantification values in a batch To open the Data Review view 1 Click Production from the dashboard or the navigation pane Production The Production navigation pane opens 2 From the Production navigation pane click Data Review to open the Data Review view Data Review The Data Review view for the currently selected batch opens Data Review Panes The Data Review view uses a Samples list and one of two modes Quan Mode or Qual Mode The Qual Mode is available only for Unknown Qual sample types When you view the data for one of these sample types you can toggle between Qual Mode and Quan Mode Use the Samples list to select a particular sample Status indicators for each sample indicate if the sample is unacquired acquired acquiring or processed See Samples List on page 202 Instrument Thermo Status Flags Filename Sample type Sample level Sample ID 9A solvent blank Solvent Blank salvent blank level Unknown vel 1 5 na uL eet Unknowns mm evel 2 10 ngul
325. uantitative data and QAQC error flags for each sample See Active View page on page 237 To display a report Select a report type from the Select a Report list Only the report types created for the current batch are displayed in the list Optional When the report type includes separate reports for each sample select a sample file ET eri Breakdown Report k a Sample APN_001 we To filter which compounds to display Toggle the Showing button to display either all compounds or only compounds that are flagged for failing a QAQC test Showing All Compounds ze Flagged Compounds Only 236 QuanLab Forms 3 1 User Guide Thermo Scientific 5 Using the Production Mode Working in Report View Figure 53 Active View page 2 xe eren High Density Sample Report 1 Long selena Unknown 0312101564543 Report View eve View Total Rowe z Showing All Compounds ia Steine Compound Compound DA DC Quan Manual Quan Total Quan peak Duan Theoretical Concentration Mame Type Flags Flags Flags peak m z response response peak AT amount PB Fess Tacoma ea NS 0 oo Ta a QED Spectra Confirming lans l lon ove 2j No Data No data Apex HT 0 00 Table 58 Active View parameters Sheet 1 of 4 Parameter Description Display selection Select a report Displays the report types created for the current batch Sample file Used when the report type includes separate reports for each sample Showing
326. ub ER INE deutet edes d 260 Chromatogram Report 4 0 0 Blob ass a a gute wl hh hn ede ater stis 263 Compound Calibration Report 5 993 eR Xd REI ner 264 Compound Calibration Report Alternate 266 Conntmation Repottss xouna 5 puso d iie ebup a abe e tbe das d abere 269 COnnimation Ropon sree sea ete rb MERE ME 270 High Density Calibration Report 0 0 cee eee eee 27 High Density Internal Standard Report 272 High Density Internal Standard Report Long 270 High Density Sample Report 1 su 2222 deve te T Ee bade REEL 274 High Density Sample Report 1 Long 275 High Density Sample Report une d oat obse eee der VPE DEP ES 276 High Density Sample Report 2 Long 2T Thermo Scientific Thermo Scientific Contents High Density sample Repot O44 bee od eieaa 278 High Density Sample Report 3 Long 279 Internal Standard Report sos ede pat Eau PER PD cakes 280 lon Ratio Failure Report cuu o eed OR ERU Lec taa ados 281 Manual Integration Report c s cactus qiero irae pet eee PP 282 Method Report e ad debe ec Ene RES eter dew ue bia ba es da paq q 283 OC Sandara Repote ee ad geek Boe teens 298 Quantitation Report aics cia wat id bee ee bd aded dub bee d n 299 Quantitation Report 2 02b dad Da dde ee wequ e 301 Solvent Blank Report dudas e wisi ed erit e i epe dide ds 303
327. ubproject Method select Method Assay Type Assay name 4 To open a batch template 1 Choose File gt Open gt Batch Template from the main menu The Open Batch Template dialog box opens Open Batch Template Select a batch template to open BatchT emplatel BatchTemplatez BatchTemplate3 Open OLF 3 0 Batch Templates Cancel Open ULF 3 0 Batch Templates pen OLF 2 5 Batch Templates 2 Select the set of batch templates you want to use The QuanLab Forms 3 1 application lets you use LabForms 2 5 batch templates 180 QuanLab Forms 3 1 User Guide Thermo Scientific 9 9 Thermo Scientific 5 Using the Production Mode Working in Batch View Select a batch template and open the file The Batch Template Editor opens See Batch Template Editor on page 183 To specify template information From the Project list select a project name From the Subproject list select a subproject name Tip If there are no projects or subprojects to choose go to the Project Administration view of the Configuration mode and create a new subproject See Project Administration on page 28 To change the current method click Select Method and select a new method zs Project k SIE uiae 5ubprojecti k Method Select Method Assay Type Assay name To add a sample to the list Right click the sample list pane and choose Add Sample from the shortcut menu or click the
328. ument methods To resize or reorganize the columns To resize a column drag the header separator on the right side of the column To move a column drag the column header You cannot move the Filename column QuanLab Forms 3 1 User Guide Thermo Scientific 4 Using the Method Development Mode Working with Development Batches To remove selected samples from the list 1 Select the samples you want to remove Ensure that the first column indicates that the samples are selected Filename Sample ID Sample name Comment sample Selected samples 5 sample2 samples CAN 2 Right click and choose Remove Selected Samples from the shortcut menu To remove all samples from the list 1 Click New Sample List in the Development Batch task pane 2 One of the following happens Ifthe samples in the current batch have all been acquired the list is cleared f the samples in the current list have not been acquired a message confirms that you want to clear them and start a new list 3 To create a new empty list click Yes Note You cannot save a development batch when you create a new one you can only create acquire and discard each batch after you use it The QuanLab Forms application saves only the generated raw files in the specified batch location Thermo Scientific QuanLab Forms 3 1 User Guide 159 4 Using the Method Development Mode Working with Development Batches Acquiring Samples in a Deve
329. us Flags Filename Sample type Sample level Sample ID POER c Full ms 35 00 500 00 v 9 ajans a s jessde md rear is m MP 0 m case e0 nate Q Jeu uwa es4 BrouL Filter c Full ms 35 00 500 00 3 11 38 Relative Intensity 9 17 12 63 14 27 15 12 M PU ANM A Ni LM ILU LL I N 1490 15 72 16 35 8 9 10 11 12 13 14 15 16 17 RT min RT 12 52 228 00 m 121987110 78 8 00 11400 150 00 224 00 RW fase 9o 3 um en 51 es PD 3 at 7 D 176 235 292 353 M UU i L e e Relative Intensity un oO 240 13 100 120 02 es 355 03 429 14 0 100 200 300 400 RT min m z Thermo Scientific QuanLab Forms 3 1 User Guide 201 5 Using the Production Mode Working in Data Review Samples List The Samples list is the same in both Quan Mode and Qual Mode and displays all the quantitative data for the samples of a batch n Quan Mode the Samples list works with the Compounds pane to select a unique sample and compound combination which then has its textual and graphical values displayed in the Quan Mode pane The list of compounds that are available for a specific method is displayed in the Compounds pane From the Samples list you can make a compound active or inactive Switching a compound to inactive status does not remove its data and calculated values from the result set Instead the QuanLab Forms application masks off the appearance of that compound for tha
330. velopment Mode Working with Master Methods 4 To add compounds to the method 1 Click the Compounds tab The Detection page is selected by default General Compounds N i i Reports Identification Detection L alibratian Calibration levels Compu U O The Detection page shows an empty Compound list and displays the chromatographic data for the compounds in the raw file mim c Full ms 35 00 500 00 Absolute Intensi 2 4 6 8 10 12 14 16 18 RT min RT 5 047 5459775 0 CiyxcaliburidataYLabFarms Raw Filesievell raw 2 Select a filter from the Filter list 3 Click the peak in the chromatogram that represents the compound you want to add to the method 4 Right click and choose Add this Peak as New Compound from the shortcut menu 58 D 5T Add this peak as new quan peak Add this peak as new compound Reset scaling Show graphics side by side 0 5 1 0 1 5 2 0 2 5 3 0 The QuanLab Forms application adds the new compound and displays the quantitation peak information for the compound 5 Repeat these steps for each compound you want to add to the method For a detailed description of all parameters on the Detection page see Editing the Compounds Page on page 80 For a detailed description of how to modify a master method see Editing a Master Method on page 70 Thermo Scientific QuanLab Forms 3 1 User Guide 67 4 Using the Method Development Mode Working with Master Methods
331. view This pane displays the three best library matches for the selected peak Use this pane to select a different library entry for the peak To change the library entry for a selected peak 1 In the Ranking pane select the check box for the library entry you want to use to identify the selected peak n the Spectra pane the reference spectra changes to show the spectra for the selected library entry In the Peaks pane the SI RSI MP and Library Entry values update to reflect the selected library entry Hank 5l ASI 1 337 337 2 obo aba Ll 3 gab gab Table 56 Ranking pane parameters Command lt Check box column gt Rank SI RSI MP Library entry Thermo Scientific MP Library entry Bl Acenaphthene 11 Eiphenyl B Naphthalene Z ethenyl Description Lets you choose a library entry for the selected peak Indicates the order of best matches between the selected peak and library entries Search index method used to search the NIST library Reverse search index method used to search the NIST library Match probability Library compound that matches the identified peak QuanLab Forms 3 1 User Guide 231 5 Using the Production Mode Working in Report View Working in Report View Use the Report View to display the reports for the batch currently selected in the Data Review view or to display the Active View for the reports 4 To open the Report View 1 Click Production f
332. w to view or print the reports for the currently selected batch Installing the QuanLab Forms Application Follow these instructions to install start and log on to the QuanLab Forms application To install the QuanLab Forms application 1 Follow the instructions on the included CDs to install the Xcalibur 2 1 data system and your instrument drivers 2 Install the driver for your GC device and autosampler 3 Insert the QuanLab Forms 3 1 CD in the drive and follow the on screen instructions If the install windows do not automatically open navigate to the Xinstall exe file and launch it To start the QuanLab Forms application 1 Configure your instruments You cannot configure your instruments while the QuanLab Forms application is running 2 Double click the QuanLab Forms 3 1 application icon on your desktop or go to Start gt All Programs gt Thermo QuanLab Forms 3 1 gt Thermo QuanLab Forms 3 1 By default user security is not enabled and the application does not require a password To enable user security follow the instructions To enable user security on page 38 IMPORTANT If you are the administrator logging on for the first time with user security enabled use Administrator Password as the username password To log on to the QuanLab Forms application when user security is enabled 1 Enter your assigned user name Before you can log on to the QuanLab Forms application a system administrator mus
333. xpands to fill the view to help you examine the peak limits for enhanced review and confirmation To restore the default view right click the chromatogram plot and choose Reset Scaling from the shortcut menu To manually add a peak Right click anywhere in the Qual Peak pane and choose Add Peak from the shortcut menu If a peak is already detected the Add Peak command is not enabled Click to indicate the left and right base points for the peak QuanLab Forms 3 1 User Guide 22 5 Using the Production Mode Working in Data Review The QuanLab Forms application places the peak delimiter tags at these locations and automatically updates the peak values area height and so forth in the result set progesterone RT 3 19 ste RT 3 20 iA 711697 52 MH 69491 11 SH IHF Relative Intensity Manually added 3 base points RT min m z 103 00 273 10 237 30 4 To remove a peak Right click the chromatogram plot and choose Remove Peak from the shortcut menu The QuanLab Forms application removes the peak displayed in the Qual Peak pane AII data for this peak is removed from the Qual Mode panes To switch between method and manual integration modes Right click the chromatogram view and choose Method Integration or Manual Integration from the shortcut menu Initially the method and manual integration settings that are stored for a compound and file are identical and when you select one mode it doe
334. z Total Response Quan Peak Response Quan Peak RT Description Mass to charge ratio for the quan peak Sum of all Quan Peak Response values for the compound Response of the quan peak Retention time for the quan peak QuanLab Forms 3 1 User Guide 243 5 Using the Production Mode Working in Report View Table 64 High Density 3 and High Density 3 Long Report Active View values Column T Amount Conc Confirming 1 Mass Confirming 1 Response Confirming 1 Manual Flag Confirming 1 Ion Ratio Flag Confirming 1 Ion Ratio Confirming 1 Range Confirming 2 Mass Confirming 2 Response Confirming 2 Manual Flag Confirming 2 Ion Ratio Flag Confirming 2 Ion Ratio Confirming 2 Range Description Theoretical amount of the compound Reports N A when not applicable Calculated injected amount Mass of the confirming peak Response of the confirming peak Indicates a manually integrated confirming peak Indicates that the ion ratio is out of range Actual ratio of the confirming ion response to the quan ion response Acceptable range for the confirming ion Mass of the confirming peak Response of the confirming peak Indicates a manually integrated confirming peak Indicates that the ion ratio is out of range Actual ratio of the confirming ion response to the quan ion response Acceptable range for the confirming ion Table 65 Internal Standard Report Active View values Column Std Response Minimum

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