User Manual - chem IT Services
Contents
1. and Molar Mass are predefined ensochemLab 16 Search functions Select your desired search field an then click on OK The Consider tetrahedral stereo chemistry corresponds to the functions that have already been discussed with the molecule search function It is only applied when searching within the Molecule field Select fields x Select field Please select an appropriate field from the list Having done so click on OF to proceed Fields C3 Molecule ab Formula be Molecular weight Consider tetrahedral stereo chemistry Cancel After an arbitrary search The status bar of the current data sheet will display a progress bar that indicates how much of the search process has already completed While the search is running you can continue to work with the program normally The whole work is done in the background If you want to cancel the search just press the Esc key C40H4204 202 24752 8746 MI CeHy 40 10217476 8756 Mil CH m oe B Searching Press ESC to cancel ot As soon as the search is finished another data sheet containing your search results will be opened In general the source file you have searched in remains unchanged However you cam save the search result into a new SD file this topic will be discussed in the next chapter A search result is a regarded as a normal data sheet and can be used for future searches ensochemLab 17 Search functions2. 6 Modifying files In every SD file you can change all fields except the formula and the molar mass as they are automatically generated out of the structure Every other field can be checked with one click and then be edited by clicking into it once again ensochemSheet automatically detects if you have selected a structure or alohanumerical data and shows the appropriate edit control Either the structure editor as explained in chapter 5 will be displayed or ensochemSheet will create an edit field for data manipulation directly in the table dr C ProjectstensotensochemSheet est Data4Kleine DB sdf E 3 Ioj x Molecule Formula Molecular weight moltegno HIC a LaHy 1 NOs 165 24448 ello Wark Wif Hy Evi os E ue aH el ih Al MAYA FRAN hAf The dialog for modifying structures looks exactly as the one discussed in the previous chapter except that you cannot select a search mode and that the application does not allow you to enter special query atoms All other functions are available without restrictions Instead of directly modifying your structure you can use the Import function too Just open the context menu by right clicking on the Molecule cell you want to change and select Import New Record Delete deselected records P Delete erroneous records Select all records 2 Deselect all records ba Cut Copy WA Paste el Clear field Ki Export Go to A standard f
3. done the dialog will be closed automatically and the result will be shown as a new data sheet If the combination does not return any hits ensochemLab will show an appropriate error message ensochemLab 24 Datenblatter mischen ensochemLab 1 Datenblatter mischen
4. function you can either perform structure or a substructure search in the current file After clicking on the menu item this window will appear Search for molecules _ um 4 Din E 1 2 Editor Help ADOGOGO00O 1 Fa tw OF O exact Search f Substructure search Consider tetrahedral stereo chemistry ori 72 enw ozo ensochem dit C enzo Software GmbH 313 q 119 Zhemleiy Editor Cancel ensochemLab 13 Search functions Here you can draw the desired structure by first selecting a template the benzene circle for example and then clicking at a position of the canvas The template will then be inserted at this position Search for molecules a mec pma Digo mee i 100006000 LGS rr e C N O 5 F Now you can select another template an then click at the position of a C Atom to insert it there Search for molecules a mo o pma DE Bie i 100000800 IES i io C N O 5 F To insert an atom just select it from the toolbar on the left side and then click either on free end of a bond or on another already existing atom This is also possible for C atoms that are not displayed Search for molecules ou oe Oo 4 en En db E 1 ADOG000000 1 93 non e E c 2 O s F The toolbar shows only the most important that is the most recently used atoms If you want to insert an atom that is not available in that list please click on the Periodic System button It will
5. open a dialog containing a periodic system where you can select the desired atom ensochemLab 14 Search functions Select Atom m ea o Pu anf ono ores rm nal nol Atom ap umber Charge o OK Cancel Warming Applet Window Just click on the atom that you want to select and then press the OK button Now you can use it in your structure just as you use the preselected atoms After you have drawn the structure that you want to search for select the desired search mode from the list at the right side of the window Structure or substructure A search for an exact structure only finds substances whose structures exactly match the one you have drawn A substructure search finds all structures that contain your query structure at any position The checkbox Consider tetrahedral stereo chemistry defines whether you want to use stereo chemical comparison methods This function makes your search more exact however may also slow it down a bit If you do not check the option all stereo bonds will be regarded as single bonds Having done so click on Search start the search process 2 Search for alphanumerical data When you click on the Search for alohanumerical data entry in the Search menu a dialog will open where you define your search parameters On the left side you can select the field you want to search in By default ensochemSheet offers the fields Formula and Molar mass You c
6. an only search in one field per search operation In the predefined fields ensochemSheet automatically separates between text and floating point value searches In file specific field you can only perform text searches According to that the data fields on the right side will change whenever you click on a data field of another type As you can see in the image below text searches can be performed by first entering a text and then selecting the search mode When doing an exact search the text in the data file has to exactly match your search term If your select the starts with function the text in the data file just has to begin with your query term After that an arbitrary number of other characters may occur By using the mode ends with you specify that your query term has to be located at the end of the data to make it a hit Before that there may be an arbitrary number of other characters ensochemLab 15 Search functions Die Auswahlbox Gro Kleinschreibung beachten gibt an ob bei der Suche zwischen GroB und Kleinschreibung unterschieden werden soll Ist das Feld aktiviert so werden nur Datensatze gefunden auch in der jeweiligen Schreibweise der Eingabe angegeben sind The selection box Perform case sensitive comparison constitutes whether your search term has to be in the same case letters as the text in the database By default this option is not checked Alphanumerical search x Search for alphan
7. ensochemSheet Version 1 4 User manual ensochemsheei chemistry worksheet enso Software GmbH Schulhohlstra e 10a 64711 Erbach Tel 49 6062 910888 Fax 49 6062 910886 E mail Contact enso software com Contents Overview Installation Deinstallation Opening files Search functions Modifying files Creating new files Oa ES ee E E T Combining data sheets ensochemLab 10 13 18 22 23 Contents 1 Overview This user manual explains the administration installation definition of settings as well as the usage of ensochemSheet ensochemSheet is an application for easy tabular management of structures in SD files Additionally you can create modify and view an arbitrary number of fields containing alphanumerical data A number of functions makes the data management and search process easier than ever The user is guided though a comfortable multi window system that enables you to work a with multiple files concurrently The part of this documentation that explains the usage of ensochemSheet is written as a continuous line of lessons We recommend all new users reading the chapters from 1 to 8 before beginning their daily work with ensochemSheet Thank you for choosing products of enso Software GmbH We wish you an easy and pleasant work with ensochemSheet Visit our homepage at www enso Software com ensochemLab 1 Ubersicht 2 Installation In order to install ensochemSheet on a single wo
8. ered or combined automatically as the specific detail data may contain were different values In the result properties section you can ether specify a name for the new data sheet or accept ensochemSheet s recommendation Combination operations can be very time consuming as they are possibly very complex While the operations i performed you will see a status bar in the lower left coner of your data sheet This gives you the possibility to abort the operation for defining new entera or closing the dialog Available data sheets Data combination Available data sheets SearchRezult SearchA esult Kleine DE Combine equal molecules Kleine DE Combine all records Remove right side molecules from the lett side Remove left zide molecules from the right side Output properties Name of the new result window Search result 1 Here you can select which two data sheets you want to combine using what kind of function Please note that you have to select two different data sheets The combination operations are ensochemLab 23 Datenblatter mischen Gan Combine equal molecules teh Combine all records En Remove right side molecules from the left side q Remove left side molecules from the right side This function combines all molecules with an equal structure The resulting data sheet will contain the equal molecules from both lists duplicated Molecules that can only be found in one list are not returned This functio
9. her be done by clicking on the activation mark in the first column of the data sheet or by using the context menu 13524446 Hello world t After you have deselected the record there will be a red X at its right side When you save the file see next paragraph all deselected records will be excluded However they are still visible in the display If you want to delete a record from the display immediately without having to first save and then freeload your SD file you can use the function Delete deselected records in your context menu to automatically clean up the display Please note that this does not save your file a CgH11ND38 u Hew Record Delete deselected records o Select all records L Deselect all records After you have done a search modified data or combined multiple data sheets see chapter 8 your resulting data sheet will be marked as modified ensochemLab 20 Modifying files amp 1208 items You can save it either by clicking on the disk symbol in the toolbar or by selecting the Save entry in the File menu W ensochemSheet E JE ojx File Edt Current data sheet Search Window Help E n Molecular weight 494 66556 133 2054 223 09732 ne ci db a Cagh 24H 204 464 50004 sp 4 E 21 items a File version 1 2 0 copyright c enso Software GmbH Now you only have to enter a file name and select a location for your data sheet to sa
10. ile open dialog will appear where you can select the mol file you want to import into the datasheet Please note that the current content of the cell will be replaced Of course it is as simply to export a structure from your datasheet into a mol file First click on the Export button and then select a location and a filename where you want to save it However these functions are only available for the Molecule field You cannot export other data into files using these commands ensochemLab 18 Modifying files You can also change the list of fields available in a data sheet by selecting the entry Edit fields in the Edit menu File Edit Current data sheet Search Window Help ry de Cut Cirle Copy Ctrl E Fad gi Paste Birken Formula Ee Import Export Edi fields Ce Eombi e data sheets H3C Setup molecule display CoH7 N05 Cae Lil ensochemLab will open a dialog where you can modify the definition of your SD file On the left side you can see all the fields that are already defined The selection mark left of the column names indicate whether a field is displayed in the data grid or not Only marked columns are visible After opening a file all fields are imported and marked as visible by default Using the green arrows on the right side of the list you can change the order of the columns in the data sheet By clicking on the down arrow you can move a c
11. ile will already be shown A progress bar in the status bar indicates the status of the full load operation If this indicator has reached 100 percent you file has fully been loaded an all its data is visible in the data sheet Even before this time you can already view the visible data and modify all its data fields This manual will explain in a later chapter how you can modify data ensochemLab 10 Opening files A ensochemSheet File Edit Current datasheet Search Window Help aM sem 845p dr C4ProjectstensofensochemSheel4T est Data Kleine DB sdf Molecule Formula Molecular weight 185 24448 CoHeLiN 51 01678 C49H34D4 314 46016 202 24702 Loading 50 file EA Projecte a File version 1 2 0 copyright c enso Software GmbH You can move the embedded window to an arbitrary position within the main window and change its size just as you like The data sheet contains a table that show the columns Molecule Formula and Molecular weight by default Depending on your SD File there may other fields for example an identification number or a trivial name If you open more than one file multiple embedded windows will be shown that can also be arranged to each other as you want them to be You can also perform an automatic alignment by using the commands in the Window menu File Edit Current data sheet Search Window Help te A i Bs e E 5 Overlapping E Align horizontally EA C Projects en
12. indow is shown setup is currently performing the steps necessary in order to install the application This can take some minutes depending of your computer s speed The progress bar indicates the position of the step that is currently executed Please wait until the next window is shown automatically By clicking on the Cancel button you can terminate the installation Setup will then remove all parts of ensochemSheet that have already been installed on your computer and restore the system configuration to the position before launching it ensochemLab 5 Installation in ensochemSheet Installation Complete ensochemSheet has been successfully installed Click Close to exit When this screen es shown ensochemSheet has been installed successfully You can now start it by clicking on Programs gt enso Software GmbH gt ensochemSheet gt Launch ensochemSheet in your start menu Please notice that you need to install a separate Java Virtual Machine when running ensochemSheet on Windows XP with Service Pack 2 or later You can download such an engine from http Awww java com en download windows automatic jsp at not charge ensochemSheet is multilingual At startup the program determines whether it is running on an English or a German system and then chooses the appropriate language You can either change your language by using the windows integrated language options in your control panel or override this deci
13. mbH are installed on your computer e ensoChemSearch dll e ensoChemViewer dll e ensoChemRoutines dll All of these files are located in your Windows System32 directory where Windows is your Windows installation folder Once again we do not recommend at deleting any of these files at all ensochemLab 9 Deinstallation 4 Opening files At this position of the manual you should already have at least one SD file that you can fully modify For testing and education purposes we recommend not using productive data files but to work with copies of them Additionally a sample SD file can be downloaded from our homepage After starting the program please click on the Open symbol in your toolbar 0 x i ensochemSheet File Edit Current data sheet Search Window Help 2103 e Bem File version 1 2 0 copyright c enso Software GmbH 4 In the dialog that appears please select the file that you want to open and then click on OK Within the ensochemSheet program window a new sub ordinary window the data sheet will be opened While the data is being initialized it contains just a small information hint Depending on the speed of your computer it can take several minutes to index a large SD file While the initialization process is running you cannot terminate the program or work with that file but you can open other files After the initialization process has finished the first data of your SD f
14. n combines all records from both data sheets to one new data sheet A structure need not be included in both lists to be a result This function deletes all molecules from the list selected on the right side that are also included in the list selected at the left side The result list contains only those records that are in the left side list exclusively This function deletes all molecules from the list selected on the left side that are also included in the list selected at the right side The result list contains only those records that are in the right side list exclusively After you have selected your search function you can either enter a new name for the result list or accept the name created by ensochemSheet This name should not be a file name as the list result will not saved automatically Afterwards click on OK to start combining your records This process may take a few minutes depending on the speed of your computer ensochemSheet has to check each single molecule against all molecules in the other list and then if it is a hit sort it into the result list While the process is being performed you can see a status bar at the bottom of the window that indicates how much data has already been processed By clicking on the Cancel button you can abort the combination at any time Mame of the new result window Combine data sheets Output properties Search result 1 Cancel After the combination is
15. nsochemSheet will open the structure editor enabling you to draw a new structure Its is the same editor as the one you have already used for searching and modifying existing structures After drawing the structure please click on OK to apply your changes and return to the updated data sheet If you do not enter a structure the row will contain the text No Structure and a corresponding placeholder will be inserted into the SD file ensochemLab 22 Creating new files 8 Datenblatter mischen To combine the data of multiple data sheets in one data sheet to build the intersection of two data sheets or to perform a subtraction you can use the Combine data sheets function in ensochemSheet It is located in the main menu at Edit Combine data sheets File Edit Current data sheet Search de Susschreiden ctrl Copy Etri HE Pad m Insert Ctrl Fe Edit fields e Combine data sheets Ha Setup molecule display The following window will appear Combine data sheets x Combining data sheets Combination operations can be done between two different data sheets that you can select from the lists of available data sheets The combination operations work on a molecular basis This means that all comparisons are done by performing an exact structure search If you create additions or subsets the records from both lists will be added to the result list These duplicates wort be filt
16. oftware GmbH yensochemSheet Browse Disk Cost Install ensochemSheet for yourself or for anyone who uses this computer Evervone f Just me Cancel lt Back In this dialog you can select in which directory you want to install ensochemSheet We recommend keeping the default directory predefined by setup It is located in your local computer s default directory for programs and beneath that a subdirectory which is used for all products of enso Software GmbH by default Additionally you may specify if you want to install ensochemSheet only for yourself or for all users on the local computer Having selected the desired options please click on Next to continue with the installation ensochemLab 3 Installation iz ensochemSheet Confirm Installation The installer is ready to install ensochem5heet on pour computer Click Next to start the installation Cancel Back This screen indicates that setup is ready to perform the actual installation process Until this time setup has not changed any part of your system configuration excluding the system service upgrade before the installer was launched Click on Next to install ensochemLab now or click on Back to change your settings ensochemLab 4 Installation 2 ensochemSheet Installing ensochemSheet ensochemSheet is being installed Please wait ee Back Next gt While this w
17. olumn one position towards the back By clicking on the up arrow you can move a field one position towards the beginning The plus and minus buttons can be used to create new fields or delete existing ones Please note that the predefined columns Molecule Formula and Molar Mass cannot be deleted When creating a new field you can enter a field name and a display name The field name is the reference name that is used to locate the data in the SD file The display name is the name of the columns in the data sheet The check box Show selection row determines whether the first row in the data sheet is shown That row contains either a mark or a cross depending on the selection of the respective record ensochemLab 19 Modifying files Edit fields xl Edit fields Please select a held from the list to modify its detail data By using to button you may add new fields With the button you can delete the current feld if that is allowed Select the mark in the list to show the specific columan or unselect it to hide the field Click on OF to save pour changes or click on Cancel to close the dialog and discard your changes Fields E C3 Molecule ab Formula Field Name 123 Molecular weight JecedtChemisty Ah molregno Display name Ab MDLNUMBER Molecule M Show selection row You can delete records from a SD file by deselecting the corresponding rows in the data sheet This can eit
18. rkstation PC you just have to execute the file Setup exe on your installation CD ROM and follow the Steps on your screen Please note that you need administrative permissions on the respective computer The setup program will check the existence of some system services first and if necessary install or upgrade them Therefore you may need to restart your computer at this step of the setup process After the installation program has loaded you will see the following window 8 ensochemSheet Welcome to the ensochemS5heet Setup Wizard The installer will guide pon through the steps required to install ensochernSheet on pour computer WARNING This computer program ls protected by copyright law and international treaties Unauthorized duplication or distribution of this program or any portion of it may result in severe civil or criminal penalties and will be prosecuted to the maximum extent possible under the law Cancel This dialog just contains some informative notices and the legal copyright notice You do not need to enter any data here ensochemLab 2 Installation Please click on Next The following window window will appear in the assistant iis ensochemSheet Select Installation Folder The installer will install ensochenSheet to the following folder To install in this folder click Nest To install to a different folder enter it below or click Browse Folder C Program Files enso S
19. sion by starting the application with the command line parameter LNG DE for German or LNG EN for English ensochemLab 6 Installation 3 Deinstallation To delete ensochemSheet from a workstation PC you can use the deinstallation functions integrated into your Windows operating system To do so you must be logged in with administrative permissions on the local computer Open the control panel by clicking on Settings and then on Control Panel in your start menu Noew double click on the Add Remove Programs icon E Control Panel File Edit qe Back mb 9 Search Ly Folders ca Gs Li x 2 Ei View Favorites Tools Help lel 1 Accessibility Add Remove Add Remove Administrative Am r Eu Control Panel Options Hardware Programs Tools 1 r sr Use the settings in Control Panel Da k rd B oa to personalize your computer Veen EDE Date Time Display Fax Select an item to view its Administrator description a rm Windows Update A y Windows 2000 Support Fonts Game Internet Jawa Plug in Controllers Options EF z h E 3 0 B Licensing Mail Mouse Network and Dial up Eo Power Options Regional Scanners and Options Cameras Qe Sounds and Multimedia Sistem Text Services Wireless Link Address Control Panel pul ines Automatic Updates Folder Options a En Keyboard Modem Scheduled Tasks 29 objec
20. so ensochemSh m Arrange vertically Pde C Projectstensotensoche talas Molecule Arrange all 1 C Projects enso ensochemSheet T est DataKleine DB sdf wo CA Projecte ensolensochem5heet Test Data SearchResult sdf ensochemLab 11 Opening files The following image shows the result of the selected function Arrange vertically with two different files open T ensochemSheet ER 10 x File Edit Current datasheet Search Window Help CaM ser Be Er olx ensoch x Formula Formula OH CoHy4M095 C47HgH C gt HgLiN alle C18H3404 Caghagtinds 2101504 L41A31N0 CEH 40 LygH4qNus 71603 4 4 a o items a 1208 items File version 1 4 0 copyright c enso Software GmbH 4 In addition you can find all alignment functions in the toolbar too File Edit Current datasheet Search Window Help Du t Se SET The symbols in the toolbar correspond exactly to the images in the menu ensochemLab 12 Opening files 5 Search functions After opening a file you can use a number of search functions to find a specific record or a number of records in it All functions can be found in the Search menu Fie Edit Current data sheet Search Window Help O a r at eA Search for molecules el Search for alphanumerical data qe Search for duplicates This chapter will focus on all three search options on the following pages 1 Search for molecules Using this
21. t Please select the entry entitled ensochemSheet from the list that now appears and then click on Remove ensochemLab 7 Deinstallation E Add Remove Programs ioj x _ E u Currently installed programs Sort by Mame ur Change or Sar Size 122MB al Remove Programs Add New Size 106MB Programs ensochemLab Size 10 6MB 4d ensochemsheet be Click here for support information Used rarely Add Remove To change this program or remove it from your Change Windows computer click Change or Remore Change Remove m Components E Internet Explorer 0831167 Size 15 316 ia Java 2 Runtime Environment SE 71 4 2_05 Sl an A Mm Hua The following question box will appear Add Remove Programs EEEEEEEEEEEEREREERERNEEEN Please wait while setup removes the ensochemSheet components from your system This process may take some minutes depending on the speed of your computer After the Deinstallation has finished successfully ensochemLab 8 Deinstallation no explicit information message will be displayed ensochemSheet will just be removed from the list of installed applications without any further notice Some files however will not be deleted from you system as they are libraries that are shared between a large number of applications from enso Software GmbH We recommend keeping this files You should only delete them if no other applications from enso Software G
22. umerical data Please select the field you want to search in from the list The list contains all helde that can be used for searching at the moment ensochemSheet will then show the appropriate search options After that you can define pour search critena and then click on Search to start the search process You can also click on Cancel to close the dialog without searching Fields Text search ab Formula 3 Molecular weight Ah ID exact Search E Starts with at any position Perform case sensitive comparison Cancel When you are searching for a floating point value ensochemSheet also offers you a number of different search modes shown in the picture below The exact search finds only values that match exactly your entered number The lower than and greater than functions search for all values that are lower greater than the value you have entered The option Range search enables you to search for all numbers in a specific range of values When selecting this function you are prompted to enter a lower and a greater value that specify the search range Floating point search _ Wen exact Search Lower than C Greater than it Range search 3 Search for duplicates When you click on the Search for duplicates menu item a window for selecting the data filed you want to search for duplicates in will appear In every SD file the fields Molecule Formula
23. ve your data to disk CD Rom or a network share It can take some minutes to save large data sheets into SD files depending on the speed of your computer While ensochemSheet is saving your data the status bar will contain a progress indicator that shows you how much of the process is already completed ensochemLab 21 Modifying files 7 Creating new files ensochemSheet can also be used to create new SD files and then insert structures into them Of course you can also insert new structures into existing files To create a new file just click on the New symbol in the toolbar 15 or select the New entry in the File menu ensochemSheet will then create a new empty data sheet that does not have a name before it is saved first It will be named ensochemSheet1 and the next new file will be assigned the name ensochemSheet2 and so on de ensochem5heet File Edit Current data sheet Search Window Help Da OM teem SEN dr enzochem5heetl BER Pe dr ensochemSheet Formula Molecular weight Molecular weight File version 1 2 0 copyright c enso Software GmbH To save the new file you can use the save function as discussed in the previous chapter Each data sheet no matter if it is newly created or loaded from a file contains an empty row at its end that can be used to insert new structures Just click on the Molecule cell of the row and then once again directly into it e
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