Topspin User Guide CHs - Pascal-Man
Contents
1. 2 PFolio 3 Alias Alias Define Alias for data in selected window 8 39 Topspin View Browser panel On Off Exp No Title Browser Expand amp Show pulseprog title Browser Add New Data Dir TopSpin lt dir gt data lt user gt nmr lt name gt expno pdata lt procno gt lt dir gt expl lt dir gt data lt user gt nmr lt name gt expno pdata lt procno gt lt dir2. processing reference manual Topspin 13 39 3 2 2D Window function sin sae 0 AutomaticMode 1 Open dataset 2 Window function FID 3 Fourier Transform 4 Phase correction HLS 5 Axis Calibration MENIRE RS 6 Baseline Corr 7 Advanced 8 Peak picking Be BTL 9 Integration Peak HLS 10 Plot Print 11 E mail Archive e mail Fid 1D
3. Topspin 31 39 6 5 2D Peak integration examid 1H 1 1 Cobia quest Spectrum ProcPars AcquPars Title PulsProg Peaks Integrals Sample 4 Object 7 Integral Integral 2 EIntegral integral 4 Integral 5 Integral abs 21786346 44 20849330 78 45796921 97 131363188 00 20473381 47 Integral 6 10685216295 19 print Peak List Range F1 from TOT 7 410 7 056 4 491 3 979 0 304 1 6650 0 1 5934 0 3 5000 1 10 03493 0 1 5647 0 01 6376 I Peaks Range F1 to 8 603 rari r 4008 6 158 4 489 3 977 examid 1H 1 1 bbIO guest o lak Spectrum ProcPars AcquPars Title PulsProg Peaks Integrals Se k Cn Se tw h weF ly pM r260 3 818 3 321 3 175 3 069 3 033 Intensity T 26 6 03 6 38 Bd 5 96 B41 print 32 39 Topspin 8 1 Distance Measurement hae
4. x spectrum calibration frequency F ppm F1 ppm 2 441 t 6 3 2D ARS Ed LBL BEAK RIAL CM exam2d_HC 1 1 Cibio guest _ O x e RM Blt Salt 4 z E Er _ lt gt lt lt r oo 62 60 58 56 54 52 50 F2 ppm 26 39 Topspin 2D 2D Kites the 1 data browser 2 re re 3 1 Expno 3 Procno 1 1 2 Te ae TER BE TES AEA ARATTA 1D 2D KWE PA exam2d HC 1 1 Cbio guest z a amp LL g g 2 5 0 F2 ppm Ej R
5. 2 ProcPars processing reference manual 3 k i 4 AcquPars ased getproso fv o 5 bh ES CY 1D 2D 3D 16 39 Topspin KEI itle 6 PulseProg a 5 0 7 Peaks Peak Peak Peak 8 Integrals ARAL ET ARAN BIVE MME R m We 9 Sample
6. To 8 2 it B51 tt Signal to Noise Calculation fx F3 42 Analysis Signal Noise Calculation tE Ex y EAA Sy Hl Fito Eyi BA A a y E fa SUA R PN aS AR SIGPREG 7 70 ppm 2311 87 Hz NOISEREG 1 94 ppm 561 90 Hz 10 0 5 0 0 0 wou X a mya ES hose oA cuit Clear NOISEREG Clear SIGREG Edit Regions Change Region Widths start S N Calculation Enter zoom Start S N Calculation Clear NOISEREG Clear SIGREG Edit Regions Change Region Widths Topspin 33 39 8 3 T1 T2 Relaxation Analysis Quit 4 JF Signal Noise Calculation 8 3 T1 T2 Relaxation Analysis T172 Analysis T1 T2Relaxation T T2 MMF Relaxation Guide Vane Fitting Function Extract Slice gt 4 j Start Calculation Lm by Define Ranges a Display Report Relaxation Window 1 4 Extract Slice FID FID 2 DefineRanges
7. he YS BERING PELE RS HES BE Fi S 4 ts Ll Row 1D 1D Grab Row Column 1D Extract Topspin 27 39 6 4 2D Peak picking Row Column 1D Proc no ih Column 1D 1D Grab Row Column 1D rae Extract Row Column 1D Proc no Row Column Proc no TAS Grab Row Column 1D 6 4 2D Peak picking peak picking J
8. so alt 1k F kh _ PITA EBA HR Se IS JSS Tet FRE 4 5 3 Aig Ber iii Z FTA d zl WUE Pa M jal x Ey R mit Ales ts la ol SU KE m S examld 13C 3 Ci biol gyest a 1e9 0 1 in examld 13C 2 1 Citbiol quest examld 130 1 1 Cit bigl quest 200 150 100 50 ppm Topspin 21 39 5 4 1 data browser 2 re re 3 1 Expno 3 Procno 1 WRITES 1 2 I T ma ANE h A TRM ee we ih De EASE ER S p26 Hy A a DA He ba bn Jz cE
9. 1 2 THE S Bea 3 E m 1 Open NMR data stored in standard Bruker format Bruker 2 Open NMR data stored in special formats Topspin 5 39 1 2 LAE 3 Open other file VERE Spe gt 22a PADR a oF E 6 39 oe me E fe 6 8 e mail 2D Ais 3D Ais Tae ppm WE peak picking Hz ppm Y _ E w rer eR BE LE FE 2 Topspin Hoad 2 Ate BE LE BSE 8 REEE LEI GE 8 FIE boi Ac BE LER do ed E R E EL W K SL
10. 10 Structure xyz mol pdb cml out res 11 Fid Fid HR FID 4 2 2D Hise 2D 1D 2D Ai SER Mea 1D o gt O e 54 52 50 F2 ppm a AE H A AII SE m Ze el SAUE ata EAE AAE SE k 28 1 Topspin 17 39 4 3 3D es BC Ae BF Fl FY 10 AE 4 3 3D 3D 1D 2D 2D 2D x 2D 12 YJF3 fas F1 F2 ed F1 F2 F3 31 YJ F2 wz Fi F3 if UB FASE BET ALIS BH SI SI Is
11. EM GM 2D 3D Sine QSine F 1D EM LB 0 3 1D EM LB 3 2D F1 sine F2 sine F1 SSB 2 F2 SSB 2 2D F1 qsine F2 sine F1 SSB 2 F2 SSB 2 14 39 Topspin Mere 4 1 1D 1D R AB s examid_1H 1 1 Chio guest z R spectrum ProcPars scquPars Title PulsePrag ait Int TT Sample Structure Fia 10 8 6 ppm 4 1 1 Display Properties cave Display Region To Restore Display Region From Params F12 File Properties Files Display Properties a Topspin 15 39 ZJ o 4 1 1D Mo x Please select the components to be displayed together with the spectrum cif available Cursor information r Title Status parameters Integrals Integral labels Peak labels Muniplet Show data points 4 1 2 4 1 3 1 Spectrum
12. OB D OE i 1 Me Topspin 23 39 5 6 Peak picking Peak 5 6 Peak picking Peak peak picking examid_1H 1 1 Cibio quest _ O x ale oa tu xja pjg y gt wo T HO a 0 97 ppm 483 04 Hz JCT 20 00 rel MAXI 19 50 rel lo MI 0 00 rel 10 8 6 4 2 ppm i Peak ili Wik peak peak Peak Mm ce 2 d ue peak nn _ Peak peak Peak Peak
13. peak peak Export regions to Relaxation Module 3 4 Relaxation Window 34 39 Topspin Relaxation titest 1 1 Cobia jos 4 1 AALE Fitting type Tf Intensity Ift fOT P axe YTI C Area Paak tat 7221 por Pal Current Peak TISINA 1of1 Brief Report Peak at 7 221 pprn P 2211e 00r 0 1 215e 000 Ti 194493 SD 3 685e 002 Fitting type Intensity Area 4 Current Peak Peak saad 5 Brief Report peak Peak Peak Peak Peak 8 4 Deconvolution Gaussian Lorentzian Peak JRA SAA Topspin 35 39 8 4 Deconvolution 9407060 1 1 f test Spectrum ProcPars AcquPars Title PulseProg Peaks Integrals Sample Structure Fid 7 3418 p
14. 39 39
15. gt 3D X SY 3D Y z 3D Z a 3D M exam3d 1 1 Cibo guest 0 x Spectrum ProcPars AcquPars Title PulsPrag Peaks Integrals Molecule Fid 18 39 Topspin 1D KE en ee 5 1 examid_1H 1 1 Cnbio quest L Ioj x AJo 1 R 90 wm an AH a EHS pivot 1 2505 ppm Phase increment 0 20 phil 0 00 phl 0 00 0 5 10 rel a Reset 90 FE 90 E 180 FE 2D dataset li F messeri 1D dataset Topspin fi HH EEE FHH 19 39 0 gt 5 2 N N 5 2 examid_1H 1 1 Cnbio1 guest O
16. Generate file peaklist no deconvolution peak FA peaklist PA ERKI Display result of the last deconvolution ZN Sa UR A aR Display the Lorentz Gauss curves of the last deconvolution ETREZE BETS peak Required parameters Left deconvolution limit F1P ppm WEA FR Fi A a SA A ti Right deconvolution limit F1P ppm WA ITN a A r AA Ti Minimum intensity MI rel peak Maximum intensity MAXI rel peak Destination PROCNO for fitted data PROC NO PIT Topspin 37 39 8 5 J Multiplet Analysis 2D Deconvolution peak picking 8 5 J Multiplet Analysis Analysis Multiplet Analysis examid ethanol 1 1 Cobiol jos 5 x E 2 HH aa ail ola th lh tiXo al T Bam a 3 5 3 0 25 2 0 15 ppm Peak JHA DBT RAE 4107 Peak J peak picking 2m J _Peak Define Multiplet
17. Bruker BioSpin 2005 TOPSPIN Uw 3 STT 5 1 1 000000 5 j Ee 5 D Segle ela aaa 5 A a o 6 3 6 EE 6 AAAA O All aaa 7 Co 7 tT 7 1 3 0000005000 8 1 4 ssssesssssssssssssssssssssssssssssssssssssssssssssssssssssssssssssssssssssssssssssssssssssssssssessssesessssessssssesess 8 1 5 0 8 9 Exp No Title occ ccccccccccccsscsscsscsscsccsecscsscssssssetsssssseeseeees 9 Browser 3 0 9 ceecccccccccccccccccccecccceccecscescscescscescsevacsesacseescsceacseacseavseeaces 9 F e O a aE 11 L S ee 13 SE 13 3 ceases E A E EEE E E 13 es 15 DER 15 4 1 1 nn 15 BAD Wi GS EE sso wotastsnnic Guero tan baste sie bt ostowtse ttn ciataontsada dpe bine dsonsesjeciontuientoute 16 16 Topspin 3 39 17 43D ET r I a 18 Dae DR nb E er eee eo ee eee 19 SLAR Poe Uke Fo vo sbeuebetaacscs 19 So I ee 20 S53 I E R N E a ETEN 21 OU 22 0 22 SA MEN Hee Hr ME ee 22 Se 23 5 6 Peak pickina tpic Beale E EA 24 2D 00505 25 BD EIR N setae xk s
18. Peak Add Peak to list peak picking Peak Picking H PN Peak picking pp2d append Options Append peaks to list C Discard new peak s if already in list C Export results as winMMR peak list Parameters Region From F1P To F2P mee ss eea Fi ppm 11 5971 0 374 Sensitivity Minimum intensity rel Ml 0 0000 setto Maximum intensity rel MAXI 1 0000 Diagonal gap points PPDIAG E Resolution points PPRESOL E Miscellaneous oo Maximurn of peaks PPMPNUM 100 Interpolation type PPIPTYP None Pick peaks of sign PSIGN Positive 1 A Region Peak Picking Set to Full 28 39 Topspin NE 2D Range displayed Range 2 Minimum Intensity rel M1 Set to Lowest contour level 3 Peak Maximum of peaks 4 OK auto peak picking 6 5 2D Peak integration 2D Peak picking Peak integration Analysis Integration PN Integration _int2d X Options C Auto integrate all peaks in the peak list absolute threshold Required pa
19. Peak List Peak picking ro 24 39 Topspin 2D 2D 1D 6 1 2D Alii eee x 418 ci A 4 a ag Click the right mouse button E to select the peaks for phase EC Mts a z qm LL na k 120 12 10 8 6 4 2 F2 ppm peak Add Peak exam d HC 1 1 Chio guest Ac aia i Fi ppm 7 140 100 12 10 8 6 4 2 F2 ppm izi o Row cy column E 3D 1D Topspin 25 39 6 3 2D MW Phase 2D exam 2d_HC 1 1 Cibio quest A ojx oo 1 r oa EES pivot 126 44 pom Phase increment 0 20 ph 0 00 phl 0 00 a Column 899 9748 ppm Row Column 2D HEE 6 2 2D
20. 3 J Peak JEG Peak Peak Peak Peak T J AAD RAR J HT Te De I Fe A HE Define Multiplet alll J J Multiplet Multiplet multiplet HI J Peak m RES ZR Ek m J in J aT RAE ETA 38 39 Topspin FH sx HE J J EETRI GE AICP et BE J HANA Multiplet AF Report Topspin
21. gt data lt user gt nmr lt name gt Topspin 9 39 TopSpin Help Acquisition reference manual Spectrometer DataAcquisitonGuide Close mode a New Experimert ne beat Routing Acquisition Pas a ei K we sii ann Gan Probe gi ure Start Haj m 1 New Experiment 2 Frequency Routing 3 Lock D solvent 4 Temperature 5 Probe Match Tune Match Tune 1 6 Sample Rotation 7 Shim Swi 8 Acquisition Pars 9 Prosol Pars getproso 10 Receiver Gain RG 11
22. Go Match Tune O1P O2P SW NS acquisition reference manual Topspin 11 39 1 5 12 To processing 12 39 Topspin 3 1 Processing Parameter apk automatic phase correction fp Fourier transform phase correction IE abs automatic baseline correction efp Exponential multiplication fp EM fp 3 2 processing Data Processing Guide MMR Data Processing Guide WAN E mail i Archive Baseline Corr FARA Ef AutomaticMode
23. Ty a ea A FE eh Pd a ak i i Proc No H 5 4 oY ARE 22 39 Topspin 1D SS sl Spectrum calibration frequency Cursor frequency in parm ooo50 OK Cancel 5 5 1D abs auto baseline correction 2D abs2 abs1 AS HN EP TSE TT FEZ PAE o exam1d_1H 2 1 C bio guest sl E tA Be JEE Gu a Mouse Sensitivity 1 0 3 16 ppm 954 20 Hz 1 lad Sine kk
24. i eR RE PT E ef H ee KZ MARAA o a Pl POPP Pez Hl 4 Et Ss tH oie 4 TLt tT 4 W RW SN HA FOE in ABE PR eto AE ye FA Topspin 7 39 1 5 AH AS 1 3 1 i ttn View Command Line History cmdindex help help PAE t 1 4 1 5 Browser PFolio Alias laias 1 Browser PARZ
25. pm 4406 165 Hz Index 6620 Value 0 00 rel HL ESET MA AGAR B dcon 9407060 1 1 f test Deconvolution result 14 lines Shapes and their sum A MD ZS Ys HE Bl ee ZEA FS UE SH A tx TE Analysis Deconvolution 36 39 Topspin pA Lorentz Gauss deconvolution micon auto Options Use Lorentzian shape Use Gaussian shape Use mixed shape auto peak pick into file peaklist Use mixed shape use peaks from file peakiist Generate file peaklist no deconvolution Display result of the last deconvolution Display the Lorentz Gauss curves of the last deconvolution Required parameters Left deconvolution limit F1P ppm Right deconvolution limit F2P ppm Minimum intensity MI rel Maximum intensity MAXI rel 3 5206045438198013 3 3494435517480925 02 Detection sensitivity PC 1 Peak overlapping factor AZFW ppm Destination PROCNO for fitted data Options Use Lorentzian shape 100 Lorentzian pk 2 Use Gaussian shape 100 Gaussian ek 2 Use mixed shape auto peak pick into file peaklist peak 144A peaklist Use mixed shape use peaks from file peaklist peaklist peak
26. rameters Relative threshold O hl 1 lo 003092632 Absolute threshold 262763 0 OK Cancel Help relative threshold absolute thresholdg Topspin 29 39 S Print Ctrl P plot f Options Print active window prnt Print with layout stert Plot Editor plot Print with layout plot directly autoplot Required parameters LAYOUT hios2 xwp Apply Use plot limits Fill data set list eae aa te yea et ae a from your default portfolio from Plot Editor Rese Actions as saved in Plot Editer f from portfolio saved in data set OK Cance Help Options Print active window prnt Print with layout start Plot Editor plot Plot Editor LAYOUT XWinPlot Print with layout plot directly autoplot LAYOUT LAYOUT Plot Editor
27. ss cata aN a ATE 25 6 72D1C ST 26 eB lpg ES scsi ce Bakes nero ee a a se cee es 26 2 27 5 27 GA DDD Pak PICKE ee E E 28 29 PEA a E 31 Srn a o I E N EEE 31 On E E E T E EEA cal cia A E ach E 32 E hs vatcata vutstata vatetadavasstatatusiatatestiaatastictatescteaveties 33 8 1 Distance Measurement csscssssssecsscssssssssecsscassassassecseensensenseecees 33 8 2 Signal to Noise Calculation 00050000 33 8 3 T1 T2 FIA HT Relaxation Analysis 00000000 34 8 4 ERIRE Deconvolution ccscsssscscssscscsscecssscscssassscseascssscascecssaccecacsececacsecseaccecseaceeeaes 35 8 5 Multiplet AnalysiS ss sseeseessecseessscsscossosecsecosscsecossosecoscosscsecosecsecossosecsscosses 38 4 39 Topspin Fe PM Bruker TOPSPIN 1 3 on nmr datastation as Administrator ol x j Ne Fite Edit View Spectrometer TERR T Options Window Help TARE O angela Bla at Aa dt T Be RaR e zA aa Ao Bc o Browser PFolio Alias f 4 a He 144 pTO ZE iLe examid_ 1H 1 1 Crib Fr procpars ro pu j rel 1 1 temperature monitor
28. x Te a Pola Bl Atlan n a z a o a Mouse Sensitivity 1 0 1 4 08 ppm 1224 36 Hz f r 15 10 5 0 ppm Save Regions To intrnig ala s sfe 4 save Regions To req Export Regions To Relaxation Module save amp Show List Save Regions To intrng EAR oY Al A AAA aD CES Save Regions To reg 4 FR a ORIN Mie Ae Ac Pe DAE select Export Regions To Relaxation Module Relaxation Analysis T1 T2 Save amp show List fb bias fs slope 1ppm IT WAKAF 1ppm Faye A or MAA BARRE 20 39 Topspin 1D 2
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