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Administration Manual

1. Please enter the desired value and click on OK to save it to the list For the next steps it is highly recommended to create at least one department and one cost center ensochemLab 3 The administration dialog All these values are freely definable and can contain up to 255 characters For editing the current record you can either double click on its entry in the list or use it the Edit E button The Delete P function removes the currently selected item from the list Important Please note that a user data record like an experiment always contains a copy of the selected lookup value This means that if you modify a value in the list or delete one from it the old data still remains in the experiments With the arrow functions Move up Move down you can move the current record up or down in the list With the Sort List function Z p you can have ensochemLab automatically sort your list alphabetically A descending order is applied in this case ensochemLab 4 The administration dialog 3 2 User Configuration Please click on User in the tab control see above to open the user configuration However please note that this page is not available if the ensochemLab user administration module is enabled A separate chapter will deal with the configuration of this module When using a customized user administration module this page is not available either In this case please
2. TEA 2 Details Synonyms Additional Data Additional Data In order to define a new reagent please click on the New Reagent button E at the left side of the toolbar An entry called lt New Reagent gt will be added to the list On the right side you can modify its properties The name is a mandatory field all others are facultative The Origin field allows free text entries as well as a selection of one of the previously defined lookup values see chapter The administration dialog For modifying the structure please double click on the structure box The chemistry editor will open and allow you to enter a structure A reagent can have an arbitrary number of synonyms On the right there is a tab called Synonyms which opens the following page ensochemLab 25 Reagents Edit Catalog Compounds Edit Catalog Compounds In this dialog you can edit the catalog compounds However please note that your changes will not be visible in the program until you log in again BRIDA a Compound Synonyms 2 amino 3 thienyl 4 methoxyphe Language Default Synonym 2 amino 4 methyl 1 3 oxazol 5 yl al La 5 2 Chloroethenylj benzene ei Pe Some English Synonym 2R 3 2 aminophenyl sulfanyl 1 25 3 5 amino 1 3 4 thiadiazol z 3 4 diamino 5 benzoylthieno 2 3 3 4 Dichloropheny methanesulf 4 11 5 1 lethosycarbonyl 3 me 4 amino 3 4 chlorophenyl sulfc 4 amino 3 methylthieno 2 3
3. Important Once a catalog entry s data is applied it becomes independent from the catalog If one user takes aspirin from the catalog with a wrong CAS number and you correct the catalog afterwards the data in the experiment will still be wrong ensochemLab 24 Reagents The dialog looks like this Edit Catalog Compounds Edit Catalog Compounds In this dialog you can edit the catalog compounds However please note that your changes will not be visible in the program until you log in again BR Paws a Compound Compound Data 2 amino 3 thienyll 4 methoxyphe 2 amino 4 methyl 1 3 oxazol 5 y1 2 Chloroethenyl benzene 2 amino 3 thienyl 4 methoxyphenyl methanone 2R 3 2 aminophenyl sulfanyl 1 25 3 5 amino 1 3 4 thiadiazol z 3 4 diamino 5 benzoylthieno 2 3 3 4 Dichloropheny methanesulf 441015 1 fethoxycarbonyl 3 me 4 amino 3 4 chlorophenyl sulfc 123 g g 4 amino 3 methylthieno 2 3 c iso 4 amino 3 methylthieno 2 3 cliso 4 amino 3 methylthieno 2 3 cliso E 1 2 aminophenyl 3 2 thienyl E 2 amino 3 2 5 dimethyl IH py E 2 Chloro 3 dichloromethyl 4 c E 2 Chloro 3 dichloromethyl bu E 3 amino 3 4 chlorophenyl 2 f E 4 amino 3 phenylsulfanyl 3 p Molweight Formula Density Content NH C12H11N0925 233 287 Reactant Type Reactant Origin Batch CAS No Item No 0964 MA D dienann 2Menuclanranile
4. User ID F_LAUBERT JEAN J_SMITH M_MUSTERMANN TEST TESTI Username Frangois Laubert Jean Paul Clemard John Smith Martin Mustermann Julie Blanchard Antoine Remauld Please note that the software will only display users who are contained in your current user list in the lists of this dialog Such a user list can either be the normal user table in the administration dialog the default user administration or a customized user administration module If you have already deleted a user s entry in this database you have to restore it for using this dialog Additionally the source and target users may not be identical After selecting two users please click on Next to proceed to the next page If the user you have selected on the left side does not own any experiments an error message will be displayed ensochemLab 48 Managing User Data The next page is used for entering a mandatory reason why you want to change the experiment owners This reason will be written into the protocol information of every single experiment Administration Change Owner Please enter a reason why you want to transfer the experiments from one user to another This reason will be used for all experiments that are changed during this process After you have entered a reason please click on Next The last page of the assistant will appear ensochemLab 49 Managing User Data Administration Change Owner Taking over the e
5. s ID login name and his fullname Then specify his department and his cost center The list is assigned according to the entries made by you in the last step Lookup lists for departments and cost centers Click on OK to save the new entry Edit User User ID Full name Department Cost Center By the way there is a very simple way to test this data list When a user logs on his should see his fullname in the lower right corner of the main window If he does not and he sees his Oracle accounts name your configuration data is incorrect You should do this for all users but it is not necessary to do so Editing and deleting a record is similar to the corresponding action with a lookup list Important Please note that this list is not used for user authentication purposes Information regarding this topic is available in a separate chapter within this manual ensochemLab 6 The administration dialog 3 3 Units Dimensions Click on Units in the tab control The following page will appear Administration User Lookup Lists Units Defaults Permissions User Defaults Functions Chemistry Editors Here you can create and edit lists of unit values You can especially define a factor used for all ensochemLab calculations Select List Default Type Unit Factor Mol nmol 1000000000 pmol 1000000 mmol 1000 mol 1 XK Delete It is used to specify the units and their amoun
6. if any in the list on the left side of the window Because a new database contains only some default additional data fields please click on the New Additional Data Definition button D in the toolbar in order to create a new field ensochemLab now adds a new empty entry called lt No Name into the list It is automatically selected and represents the new data field Changing or entering data is the same when creating new records and modifying existing ones The first step is to select the respective field in the list on the left side and then secondly you can change its data with the elements on the right side Manually saving your changes for every single entry is not necessary as all your changes are saved as a whole when you leave the dialog with OK ensochemLab 37 Additional Data Definitions First let s take a look at the first page Data The Default Name property contains a default language independent name for the data field Within the user interface it is only displayed if there is no synonym for the respective language A more detailed explanation of this will follow in due this chapter The Data Type specifies if the values are expected to be free text numeric or if it s a lookup The selected type results in appropriate additional options A Text field indicates whether your additional data field shall be a pure text column which means that it can contain any type of text Such fiel
7. the corresponding rights for all ensochemLab database objects have to be given to the account by using SQL commands There are quite a number of these commands that all need to be submitted Due to this reason we strongly encourage the user of the ensochemLab database user administration tool Of course we can nevertheless provide you with the necessary database scripts if you want to do it manually ensochemLab 56 User Accounts 12 The version information If a user reports a problem to the internal ensochemLab support personnel of a company it is in most cases very helpful to know the application versions running on his client computer For this task ensochemLab offers you a comfortable overview list You can display this list by clicking on the Options Version Information tab in the main window The following dialog will appear ensochemLab Version Info Client Modules Server Modules Plugins Database System Info Client File Wersion ensochemLab Programmdatei Kiel D Projects ensoensochemLab 34CurrentYersion Client SpplicationyensochemLab exe 3 1 1 758 ensochemLab Plugin f r die Listenanzeige Kiel D Projects enso ensochemLab 3 Curent ersion Client Application ensochemLabListviewer dll 3 0 0 39 enso Chemistry Viewer c ensoDLLs ensoChemViewer dll 1 2 7 0 enso Chemie Suchmodul c ensoDLLs ensoChemS earch dll 1 6 7 1 enso Chemie Funktionen c ensoDLLs ensoChemR outines dll 1 1 23 1 Betriebssystem Bibliot
8. 100 x Mol Volume mol l 1000 Mol Volume mmol ml 1000 Mol Amount mol g 1 Mass Mass g g 1 Mass Volume g ml 1 Volume Volume ml ml 1 Mol percent mol 100 Area percent A 100 For the amount units you can use the same list of values Editing and deleting a record is similar to the corresponding action with a lookup list or user entry ensochemLab 8 The administration dialog ensochemLab 9 The administration dialog 3 4 Defaults Click on Defaults in the tab control The following page will appear Administration User Lookup Lists Units Defaults Permissions User Defaults Functions Chemistry Editors Here you can define some default values which are applied for all users For additional information concerning the ensochemEdit URLs please refer to the administration guide You can also specify in which order the specific pages of the wizard shall be shown by default URLs ensochemeE dit URL http intranet enso com WebApplications ensochemE ditor ChemE ditor htm ensochemE dit Info URL http ntranet enso comAw eb pplications ensochemE ditor ensochemE ditorH elp htm Test Url Default order in Experiment Wizard Company Name Header lenso Software GmbH v Reaction v Reactants Edition Text in About Dialog v Products v Description Y Analytic License Key v Literature Y Calculations TYPE YOUR LICENSE KEY HERE Invalid License Key This
9. Objects entry in the Administration menu The following will appear on which we will first regard the Details page Manage User Objects Manage User Objects This dialog displays objects stored in the database and owned by certain users You can delete some or all of an user s objects or change the object s ower Use this functionality when a user leaves your company Please note You cannot change the owner of experiments or delete experiments within this dialog U KT ve amp Name Database objects of user John Smith J_SMITH F_LAUBERT Fran ois Laubert JEAN Jean Paul Clemard J_SMITH John Smith M_MUSTERMANN Martin Mustermann Public Name Display layouts no John s work layout o yes Archive Printout Layout Process description templates no Default Template Phrases no Security Warming for hazardous substances User has saved folders User has saved settings Summary A Details Close On the left side you can see a list of all users who own experiments By default this list is alphabetically sorted by the user account name With a click on a different column headline you can sort the data by this column Clicking on a header for a second time changes the sorting direction ascending descending ensochemLab 51 Managing User Data In order to begin please select an entry The application will then display all experiments owned by this user on the right side of the window F
10. User Objects This dialog displays objects stored in the database and owned by certain users You can delete some or all of an user s objects or change the object s ower Use this functionality when a user leaves your company Please note You cannot change the owner of experiments or delete experiments within this dialog SUR ve amp User ID Name Summary for user John Smith J_ SMITH F_LAUBERT Frangois Laubert User ID J_SMITH J_SMITH John Smith User name John Smith Jean Paul Clemard M_MUSTERMANN Martin Mustermann Experiments 3 Folders 6 Settings 15 Reports List amp Label Reports Display layouts Process description templates Phrases Calculation templates ensochemLab 53 Managing User Data 10 Public Data For a variety of data object types especially for templates ensochemLab offers the possibility for marking these records as public ones and thereby make them accessible for all users A user can always read a colleague s public data records but he cannot make any changes to them or delete them The only exception to this is the administration dialog for user objects that has already been discussed earlier in this manual In the case that changes are necessary in a foreign public record or that you have questions concerning it ensochemLab displays the corresponding owner for every record A public record is always public for all users which means that you cannot only a process de
11. an experiment If you do not allow your users to change this setting individually this configuration applies to all users Binary Data Revisions Binary Data Download Display of Revisions Display in brackets behind experiment no Allow user to change settings Display on top of experiment header data Show Revisions to O No one 1 All users 102 400 Bytes O Experiment Owners and Administrators Administrators onl Binary Data Upload O xl C Restrict Binary Data Size For Upload If you want to enforce a certain maximum size for binary attachment files that are automatically downloaded with an experiment please remove the check at the Allow user to change settings checkbox Afterwards please select one of the here possibilities and if necessary please enter a maximum size If you do not remove the check you users can individually configure this option within their personal settings Besides that you can also limit the maximum binary file size for uploads This feature can for example be used to prevent users from endlessly enlarging the database by attaching unnecessarily big files You can also choose where you want to display the current experiment s revision number It is possible to show it in brackets right behind the experiment number or separately in the header section above all other data If desired you can also limit the display of revision information to certain user groups By default a
12. c iso 4 amino 3 methylthieno 2 3 cliso 4 amino 3 methylthieno 2 3 c iso E 1 2 aminophenyl 3 2 thienyl E 2 amino 3 2 5 dimethyl IH py E 2 Chloro 3 dichloromethy 4 lt E 2 Chloro 3 dichloromethyl bu E 3 amino 3 4 chlorophenyl 2 f E 4 amino 3 phenylsulfanyl 3 p a MA D dienann 2Menuclanranile Details Synonyms Additional Data Data The list shows all synonyms defined for the current reagent Synonyms are always language dependent Every language can have one default Synonym which is a instead of the reagent name In order to add a synonym please click the New Synonym button 14 on the right side of the toolbar Reagent Synonym Edit Synonym Please select a language and enter a synonym for it Please note that the synonyms have to be unique for each language Language C Is Default Synonym Acetone ensochemLab 26 Reagents The upper field is used to select the language The drop down menu shows the language names as well as the country flags With the Is Default field you can select the current synonym as the default synonym for the chosen language Then please enter a synonym name and click on OK Editing a synonym is likewise easy Just select it and click on Edit Synonym E The same dialog will appear with the record s data where you can make your changes To delete a synonym please select it and then click on Delet
13. for the respective database systems Oracle Oracle Enterprise Manager or Oracle DBA Studio Microsoft SQL Server SQL Server Management Studio or SQL Server Management Studio Express available as a free download from www microsoft com MySQL MySQL Query Browser Oracle ensochemLab 55 User Accounts For assigning the desired level of access to a database user he needs to be granted the respective Oracle role There are three roles for ensochemLab EC_LAB_READ Read only database access no creation of own or modification of existing experiments EC_LAB_REG Normal access Creation and modification of own experiments EC_LAB_ADMIN Administrative access Normal modification rights combined with the possibility to change administrative settings for all users The role does not need to be granted as a default role Besides the ensochemLab role you additionally only need the Connect role or the Create Session system privilege Microsoft SQL Server If the integrated Windows authentication type is used you have to create a database login for the respective Windows user account Otherwise you have to create a database user Assigning the permissions is done with roles just as with Oracle In the ensochemLab database there are the same roles that can be assigned to your users description see above MySQL With MySQL you first have to create the user account For assigning the desired access privileges
14. or if you want to further optimize a report before publishing it to your users A record you have created in one of the public data administration dialogs regardless whether public or private can always be modified or deleted by all administrators If you modify an administrative object you are always registered as the new responsible person owner The displayed owner is thus always the user who has last modified the object ensochemLab 54 Public Data 11 User Accounts For being able to connect to the ensochemLab database every user needs a user account Such an account is corresponding to its definition independent from the ensochemLab user table the default user administration module or any customized user administration module The application internal user administrations just provide additional information for an already existing account The way in which logins are done is different between the various ensochemLab editions and so are thus the kinds of user accounts With ensochemLab Personal Edition every user who has a valid Windows account is also an ensochemLab user Permission levels are not applied here all users are granted administrative access to the database With ensochemLab Workgroup Edition there are three different user groups on the server computer For granting user privileges you have to be a member of the local Administrators group on this computer In order to grant a user access to ensochemLab yo
15. pyr 1 3 chloropheny 4 4 methylpheny 1H p Invalid floating point value Invalid floating point value Invalid floating point value Invalid floating point value Invalid floating point value Invalid floating point value Invalid floating point value Invalid floating point value Invalid floating point value Invalid floating point value Invalid floating point value Invalid floating point value Invalid floating point value Invalid floating point value Invalid floating point value Invalid floating point value Invalid floating point value At first we should have a look at the warnings page In the field list at the upper left corner the application shows all fields for which there are warnings In the overview list in the middle of the page you can see for record number the data exactly how it is in the file the data how ensochemLab has read it in and the warning text reason for the warning for every record with warnings By default ensochemLab only shows the records for which there are warnings However you can change this and display all records without warnings by selecting the Show records without warnings checkbox in the upper right corner of the dialog The program will then show all records that it will be able to import without any errors or warnings If you want to view the warnings for another field just select it from the field list at the upper left side If you want to view the data for a field for which there
16. records 121 Importable records 7151 Successfully imported records 11 Import errors 0 Saving record 12 S x Abort ee nnd Once more you can see the status information bar including a standard progress bar and the current record number You can stop the import process at any time by clicking on the Abort button However please note that already imported records will not automatically be deleted from your database If desired you can do so by hand In the upper part of the dialog there is an information box again This time it shows you the total number of records in your SD file the count of importable records the ones without errors and the difference the number of records that cannot be imported due to errors During the import process ensochemLab counts the records that have been successfully inserted into the database as well as those that could not be saved because of errors that were not detected during the analysis period In general it is important to mention that the default name has to be unique This means that if you import the dame SD file twice the records are created only once A record that has already been registered in ensochemLab with the same name will be skipped Data that has been added or changed in the SD file will not be applied either You can either do so by hand or delete the respective records prior to importing the SD file ensochemLab 33 Reagents 6 User Administration This ch
17. that do not have configured their own preference Events when Revisions are Created Specifies at which user actions new experiment revisions shall automatically be created Experiment Number Prefix Specifies a prefix that is inserted in front of all experiment numbers users enter External User Management Specifies whether an external customized user administration module is used Function for Generating Experiment Numbers Specifies the database function for automatically creating experiment numbers Without this value the automatic experiment number generation is not available Function for Generating Target Names Specifies the database function for automatically creating target molecule names Without this value the automatic target name generation is not available Internal User Management available Specifies whether the integrated standard user administration is available in the current configuration Mark Experiments as Invalid Instead of Deleting them Specifies whether experiment shall just be marked as invalid instead of being deleted from the database when a user deletes them in the application Molecule Database Key Specifies the unique identifier of the molecule database used on the server Molecule Database Prefix Specifies a prefix that will be placed in front of all molecules internal database identifiers MOL ID Ole Provider Specifies the Ole Prov
18. the Active checkbox you can set whether the field shall be available visible for your users This does not alter existing data in any way If a field is marked as inactive invisible the respective data is just hidden but not deleted This implicitly leads to another important topic Changes and existing data You can only change those parts of a field definition that do not have any impact on existing data This means that you can perform all operations on a newly created field definition that is not yet used in any experiment However as soon as there is one single value for your data field certain operations and changes are not possible any more and are thus disabled in the administration dialog You can only mark the field as inactive to prevent it from being used in the future You can only delete field definitions that are not used yet or not used any more In order to delete a field please select it in the list and then click on the Delete Additional Data Definition button in the toolbar By default the list of existing additional data fields is alphabetically sorted and descending If you want to change the sort order please click on the list header It is always possible to create or change language dependent synonyms A synonym is used to translate the name of a field into a foreign language which also means that there must not be more than one synonym per language The Synonyms page lists all existing syno
19. to create a mapping and back the left side to remove it Please note that you always have to assign a data field to the default name At the lower corner of the window you can enter some default values like the origin This field is a selection field which means that you can select the values that you have inserted in the administration dialog from the drop down list However you can also enter a different value by hand The reactant type can only be selected from the list of reactant types supported by ensochemLab After you have clicked on Next ensochemLab analyzes your SD file again This time the application checks for possible problems during the import process which will be done later This enables you to see possible problems in your data before actually altering your ensochemLab database ensochemLab 29 Reagents K Import SD File Parsing Fields Please stand by while the fields in the SD file are being parsed Record count 1083 Records with structure 627 Records with errors 0 Records with warnings 0 Errors Warnings Parsing SD file record 627 PEELE EEE ELLE EEL EEE EEE ELE EEE 0 0 0 EEE EEL In the highest line of the information box you can see the total count of records in your SD file Beneath it ensochemLab counts how many records include structures If a record has warnings or errors ensochemLab also counts them In the list in the middle part of the window the application shows a list i
20. until you log on to ensochemLab once again This means that users who are currently logged in while you work in the administration dialog and that includes yourself continue working with the old settings until then ensochemLab 2 The administration dialog 3 1 Lookup Lists At first please go to the Lookup Lists page In ensochemLab there are a number of lists from which users can select values instead of having to re enter them again every time There are quite a number of such fields in the experiment wizard for example On this page you can define such values for the available list types Administration User Lookup Lists Units Defaults Permissions User Defaults Functions Chemistry Editors Here you can create and edit all lookup values for ensochemLab They will be available for all users who have to enter the corresponding data Select List Values Departments Pharmaceutical Research Laboratories Parallel Synthesis Projects Inquiry Research Methods Solvents Cost Centers Assessments Origins Literature Journals Carriers 92 Delete Click on a list name left window side to display its contents on the right side As every lookup list is assigned to a certain data field or application function creating own lookup lists is not supported For creating a new entry in the selected list please use the New D function The following window will be displayed Edit List Value
21. use the respective separate administration features The page looks like this Administration User Lookup Lists Units Defaults Permissions User Defaults Functions Chemistry Editors Here you can specify the additional data of your ensochemLab users The user IDs must exist in database with valid roles so that a user can log in The data specified here will be applied into the wizard when the user creates a new experiment User ID Full name Department Cost Center J_SMITH John Smith Inquiry Research ENSO_002 PNEWMAN Peter L Newman JAUSTIN Jane F Austin Parallel Synthesis CPARKER Catherine Parker Inquiry Research PWABROWSKI Piotr Wabrowski This list contains the full names departments and cost centers of your users The software uses them to support the user by automatically filling in his data when creating a new experiment for example If you do not specify the data the user has to fill it in manually every time Furthermore the user s full name stored in the experiments he creates is taken from this list Only administrators are able to view the full list and get this sensitive employee data If you want to sort the user table by a specific field please click the respective column header A second click on the same caption inverses the sorting order ascending descending ensochemLab 5 The administration dialog Click on New to create a new entry The user dialog box appears Type in the user
22. user has not selected any other calculation template for example when the application is first started Furthermore you can decide whether users shall be allowed to create own calculation templates and whether they shall be able to mark them as public Users can click on the Reset button in their personal settings dialog for resetting their calculation settings to defaults Normally the ensochemLab defaults are applied in such a case However you can override this baseline of settings by defining a corresponding calculation template and selecting it at the Use the following template as default for all users option ensochemLab 43 Calculation Templates 9 Managing User Data Several pieces of data in ensochemLab are assigned to a specific user On one side there are the changeable assignations for which the ownership of an experiment can stand as an example A user can if the corresponding functionality has been enabled by the administrator pass his experiment on to another user or can take over experiments from his colleagues On the other side there are the directly unchangeable assignations like the ownership of a display template or of atemplate for the process description For both cases however it is important that the administrator has a function with which he can decide on what to do with this data if for instance the respective employee leaves the corporation ensochemLab offers dedicated features for this C
23. you want to change the visibility Then choose whether you want to modify all experiments BR or only the private ones Select user User ID Username ange veao F_LAUBERT Fran ois Laubert O private experiments JEAN Jean Paul Clemard all experiments J_SMITH John Smith M_MUSTERMANN Martin Mustermann TEST Julie Blanchard Change visibility to TEST1 Antoine Remauld Everybody O Site Department Laboratory O Cost Center Cancel After you have made your decision please click on Next ensochemLab 45 Managing User Data ES Administration Change Visibility Reason for changing the experiment visibility You can enter a reason for changing the experiment visibility here This reason will be used for all experiments that are changed Cancel On this page you can enter an optional reason for changing the visibility If you enter a text it will be saved in every single experiment s protocol information Afterwards please click on Next to continue ensochemLab 46 Managing User Data ES Administration Change Visibility Change visibility of experiments Click on Finish in order to start the process of changing the experiment visibility You can abort the action at any time however experiments that have already been changed will not be restored Errors are displayed with a red symbol in the list For displaying additional more detailed error information please double click on the symbol E
24. 3 02 2007 Revision 4 12 02 2007 D Sl Edit Process Description Templates Revision 3 27 12 2005 P RA Edit Reports Revision 2 27 12 2005 T amp Display Layouts gt Revision 1 08 06 2005 EQ Tests and Tries STEVEN_002 R A Change Visibility Change Owner Al Manage User Objects ARIAS The following dialog will appear ensochemLab 34 User Administration E User Administration This dialog enables you to specify the organizational dependencies of your company Please click on the appropriate buttons to create new sites departments laboratories and users Subordinate elements are always created beneath the currently selected node To modify an element s detail data please click it in the navigator and edit it on the right side The Node All Users shows all defined users in an overview Memberships control the visibility of experiments to certain users M g ce ep p a AllUsers l Laboratory name Martin Richard NMR Test Lab Fran ois Laubert i John Smith Assigned Users Unassigned users Jean Paul Clemard Antoine Remauld Jean Paul Clemard John Smith Julie Blanchard Martin Mustermann Malcolm McMuster Julie Blanchard Antoine Remauld Y Germany fat Development gt B Martin Mu fa Marketing fat Neue Abteilung m Frace lt The tree view on the left side of the window shows the already existing organizational structure The to
25. Edit Synonym button E in the toolbar The same dialog as above will appear again this time however filled with the existing data Modify it according to your needs and then click on OK to apply your changes You may also click on Cancel to return without changing the synonym If you want to delete a synonym please select it in the list and then click on Delete Synonym oe In order to save all your changes to field definitions and synonyms please leave the administration dialog with a click on OK By clicking on Cancel you can return to ensochemLab without changing anything ensochemLab 41 Additional Data Definitions 8 Calculation Templates As an administrator you can create calculation template for your users A calculation template combines a set of calculation settings to a template which can be activated as a whole with just a few mouse clicks The respective configuration dialog can be found in the main menu Click on Administration Edit Calculation Templates In general this dialog is very much alike the one for normal users non administrative accounts which is described in the user s guide However as an administrator you always have the possibility to create public templates and enter different translated description data for every language You are thus always presented the extended description dialog There are also a number of other general administrative options you
26. Predefined Phrases Ps E Edit Calculation Templates E Synthesis for 45D 01 E STEVEN_001 DO Parallel Experiments lt p TEST 001 2 a en i ae L Sl Edit Process Description Templates Revision 4 12 02 2007 DEE Edit Reports Revision 3 27 12 2005 P del Display Layouts gt Revision 2 27 12 2005 Le 4 Change Owner n el Manage User Objects The other functions contained in this menu will then be explained in the following chapters that are grouped by subject A quick reference is available in the main menu reference chapter of the user s guide Revision 1 08 06 2005 EQ Tests and Tries LAIA ensochemLab 1 The administration menu 3 The administration dialog For a new ensochemLab installation we recommend first configuring a set of common settings Therefore please click on the Administration menu in the main window and then again on Administration in order to launch the administration dialog The administration dialog consists of a number of pages each with a different topic User Here you can modify user information as long as neither the default user administration module nor a customized one is enabled Lookup Lists This page is used to enter commonly used or predefined values that your users will then be able to select from lists Units On this page you can define measure units and factors for your users Defaults This pa
27. ages of experiments Public Objects v Create public display layouts v Create public process description templates v Create public phrases v Create public reports v Create public list amp label reports Miscellaneous L Show experiment log information If you want to activate a function please check the corresponding check box Otherwise please clear it As most functions are quite clear this manual includes just a few remarks Taking ownership of experiments An experiment can only be modified by its owner By activating the takeover procedure another employee continues with an experiment for example when the proper owner is ill or on holidays When the old owner returns he simply takes it back Logging information includes all changes that are explicitly logged in the database like taking an experiment s ownership or setting its status back to Work This information is normally only available to ensochemLab administrators By activating the corresponding action in the administration dialog you can also make them available to normal users However the protocol information cannot be modified or deleted neither by administrators nor by users ensochemLab 14 The administration dialog If the option Allow users to add annotations to experiments is checked any user with write access can add annotations with title comment and an optional binary file attachment to experiments This possibility exists regardle
28. annot be loaded on a certain client machine Please note that all these pages are for information purposes only and that you cannot directly change any settings in this dialog ensochemLab 60 Version Information 13 End of Administration Guide Congratulations You have successfully finished the basic configuration of your ensochemLab installation When your users work with the product you might get new suggestions to change these basic entries We wish you an easy and productive work with ensochemLab The ensochemLab Product Team ensochemLab 61 Administration Guide ensochemLab 1 Administration Guide
29. apter deals with the default ensochemLab user administration module To be able to use the corresponding functions you have to enable the module in the administration dialog as already described on the Functions chapter of this manual The user administration is not used for creating database or operating system users Instead its aim is reflecting your corporation s hierarchical organization structure with sites containing departments that consist of laboratories and their assigned users Every user can only be assigned at one laboratory at last Users at site or department level are currently not supported If you need further functions or different organizational structures within your user management they can easily be implemented due to an application customizing Our experts would welcome to consult you This chapter will not deal with customized user administration modules The user management is located in separate dialog that you can find in the main menu at Options User Administration File Experiment List Report Search View Options Help amp v Y x Ty EJ A z x N Administration EQ Synthesis for ASD 01 4 STEYEN_001 3 Parallel Experiments lt p TEST ODIE2 4 TEST 001 User Administration Ts Edit Catalog Compounds Edit Additional Data Definition R ya Manage Targets P Edit Predefined Phrases L Edit Calculation Templates Revision 5 1
30. are no warnings and which is not in the list accordingly just select the Shall all fields checkbox prior to choosing the field Please note that you cannot change erroneous records prior to importing with ensochemLab For comfortably editing your SD file we recommend our innovative ensochemSheet SD file editor Read mote and download a free demo copy at www enso Software com Now it is time to go on to the error page ensochemLab 31 Reagents E Import SD File Check data and start import Check the information below and click Finish to start the import into the ensochemLab catalog compound database If you abort the import process records that are already in the database will not be removed Wamings Errors Compound with the same name already registered in ensochemLab Compound with the same name already registered in ensochemLab m Compound with the same name already registered in ensochemLab Compound with the same name already registered in ensochemLab 5 Compound with the same name already registered in ensochemLab e Compound with the same name already registered in ensochemLab Compound with the same name already registered in ensochemLab E Compound with the same name already registered in ensochemLab lg Compound with the same name already registered in ensochemLab Compound with the same name already registered in ensochemLab Compound with the same name already registered in ensochemLab Compound with the sam
31. can configure if you switch to the Permissions page EJ Calculation Templates ps Calculation Templates Permissions Edit Permssions If you want to prevent users from changing the automatic calculation settions you have to choose a default settings template first This layout will be used if a user has no current calculation settings template and he is not permitted to manually change the settings either You can also exchange the default calculation settings of ensochemLab Such an own default template will be activated when the user resets his settings to defaults in the settings dialog Default template should not only affect the automatic calculation settings but also the common ones C Forbid users to change settings for automatic calculation The following template will be applied if the user currently does not have any template selected and he is not allowed to change his own automatic calculation setttings Al Allow users to create their own calculation templates C Allow users to publish their calculation templates C Use the following template as default for all users The following template will be applied if the user clicks on the Default Calculation Settings button a1 ensochemLab 42 Calculation Templates Here you can prevent your users from changing the automatic calculation settings and define a default template that they shall all use This value is mandatory and is applied when the
32. ctly via a chemistry service Chemistry Server URL Specifies the URL of the chemistry server used This value will not be used if the chemistry interface is configured as driver Connection Parameters Specifies optional parameters for the database connection Custom Data Handler Specifies the customized data access module used by the server Custom User Info Handler Specifies the customized module for reading out user information used by the server It will be used for automatically updating the user information see above Database Identifier Specifies the identifier for the database connection on the ensochemLab server Database Name Specifies the database on the server This value is not available for all database systems Database Object Prefix Specifies the prefix by which all database object names will be extended before accessing them Database Object Suffix Specifies the suffix by which all database object names will be extended before accessing them Database Server Specifies the database server name Database System Specifies the name of the database system used ensochemLab 58 Version Information Database Type Specifies the type of the database system used Database Version Specifies the version information provided by the database system Default Chemistry Editor Specifies the default chemistry editor for all users
33. ds are not specified any further in regard to their content With a Numeric field it s possible to specify additional parameters Data Type Data Type Properties O Text Unit Numeric Picts Has Range Has Condition Condition with 1 bar air pressure The Unit is a text description of the unit in which values are to be entered by the user This can for example be C The Has Range checkbox lets you specify whether the user shall be able to enter a range of values instead of a single one The Has Condition specifies whether the user shall be able to enter a condition under which the respective value is true or was measured As an option you might add predefined texts like with 1 bar air pressure for example These are thought to be a suggestion for the user Each item in the list can be either language specific or is available for all languages ensochemLab 38 Additional Data Definitions Last but not least the Lookup field will result in an entry with a list of selectable items Data Type Data Type Properties O Iert Y Lookup values are editable O Numeric Lookup Value p blue Lookup geen D ted D yellow You can specify by checking Lookup values are editable if these are only a suggestion or if the user won t be allowed to enter a free text too Each item can be specified to be either valid for all languages or only for a specific one With
34. e Synonym P If you want to modify an existing reagent just click on its name in the list and the corresponding data will appear on the right side where you can modify it Deleting a compound is rather similar Just click it and select the Delete Reagent button beneath the list on the left side N As you have surely already noticed there is yet another tab page available in this dialog which is called Additional Data Edit Catalog Compounds Edit Catalog Compounds In this dialog you can edit the catalog compounds However please note that your changes will not be visible in the program until you log in again ax P22 Compound Melting Point 2 amino 3 thienyl 4 methoxyphe Boiling Point 2 amino 4 methyl 1 3 oxazol 5 yl ong oe 2 Chloroethenylj benzene 2R 3 2 aminophenyl sulfanyl 1 25 3 5 amino 1 3 4 thiadiazol 3 4 diamino 5 benzoplthieno 2 3 3 4 Dichloropheny methanesulf 4411015 1 ethoxycarbonyl 3 me 4 amino 3 4 chlorophenyl sulfc 4 amino 3 methylthieno 2 3 cliso 4 amino 3 methylthieno 2 3 cliso 4 amino 3 methylthieno 2 3 cliso E 1 2 aminophenyl 3 2 thienyl E 2 amino 3 2 5 dimethyl IH py E 2 Chloro 3 dichloromethyl 4 c E 2 Chloro 3 dichloromethyl bu E 3 amino 3 4 chlorophenyl 2 f E 4 amino 3 phenylsulfanyl 3 p z MA dica eonclanranalde See gt Details Synonyms Additional Data On this page you can enter additional optional phy
35. e name already registered in ensochemLab Compound with the same name already registered in ensochemLab Compound with the same name already registered in ensochemLab Compound with the same name already registered in ensochemLab Compound with the same name already registered in ensochemLab Compound with the same name already registered in ensochemLab Compound with the same name already registered in ensochemLab Compound with the same name already registered in ensochemLab Compound with the same name already registered in ensochemLab Compound with the same name already registered in ensochemLab Compound with the same name already registered in ensochemLab In general this page is only a list of records that ensochemLab will not be able to import into its reagent database at all due to the respective errors Again it is not possible to change the records or correct errors in this module Please click on Finish to start the actual import process As already explained ensochemLab will only import the valid records those with at last warnings but no errors All other records are skipped ensochemLab 32 Reagents ky Import SD File Check data and start import Check the information below and click Finish to start the import into the ensochemLab catalog compound database If you abort the import process records that are already in the database will not be removed Record count in file 7272 Not importable
36. e optional revision management module is installed the current version number Please note that this is just a list for informational purposes and that automatic deletion features are not implemented by design in order to prevent accidental data loss You can also remove a whole target molecule including all its names by first selecting it in the list on the left side and then clicking on the Delete button beneath the list For this the same restrictions apply as for synonyms Furthermore you cannot modify a target molecule s structure You can just delete and then recreate it with the altered structure Important note Please keep in mind that changes at the target molecule database are applied immediately Thus you cannot restore a deleted target molecule or synonym by canceling the administration dialog The lower right list contains additional data for the current target molecule These entries are the additional fields defined by the administrator see chapter Additional Data Definitions Only those fields that contain a value are visible in the table In order to enter data or modify a value please click on the Edit button in the lower right corner For directly editing a specific value you can also double click on its line within the list The following dialog appears ensochemLab 22 Targets Edit Additional Data Edit additional data The additional data fields are predefined by the administrator Depending on
37. ensochemLab Version 6 0 Administration Guide ensochemiab electronic laboratory notebook enso Software GmbH Schulhohlstra e 10a 64711 Erbach Tel 49 6062 910888 Fax 49 6062 910886 E mail Contact enso software com Content 1 Overview en er ne AAA A a oak avd oa A 1 2 The administration Menu ocea o A EA AE a aiii 1 3 The administration dialog 2 eH ee leeren edi 2 3 1 Lookup Lists eeren a ita en SR Rs EEE EAA 3 3 2 User Configuration Aaaa ida aa dic a n 5 3 3 Units Dimensions 2 2 4 43 22342 diaria eles 7 3 4 Detalla dada 10 3 5 FUNCIONS i A a eat ende 12 3 6 User Defaults 222 eet eed et ee dette in ci 13 3 7 Permissions AT Satara age Maat 14 3 8 Chemistry Editors 2 1 24 244 88 Reed nd Hebung aaa EASA a 16 Aoo O A a Dae ln ha ee re 17 4 1 Creating target molecules 4 424444440044n00nnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnen 19 4 2 Searching target molecules 4444444444440nnnn0nnnnnnnnnnnnnnonnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnn 20 4 3 Administrating target molecules 44444444444nnnnnnnnnnennnnnnnnnnnnnnnnnnnnannnnnnnennnnnnnannn nn 21 5 Gatalog CoMpoUundsS 2 2 Esu sae ies ne id 24 6 User AdMinistratiON oooooonnncccnnnnnccinnnnccccnnononcnnnononcnn nono n cnn nano nc nana nn rana n cnn rar cra rn r aran r anne ra nen 34 7 Add
38. ge contains some general settings and standards Permissions Here you can allow and deny respectively certain functions for all users or enable administrative actions for dedicated operators User Defaults On this page you can define a number of standards deny changes to them or configure restrictions Functions With this page you can enable or disable optional ensochemLab functions Chemistry Editors This page enables you to allow or deny the use of the chemistry editors supported by ensochemLab The guide will now go through all pages and discuss the configuration options available there as well as give information regarding recommended settings Please note that the order is not a random one The data specified in the first steps might be needed later so we recommend following the given order If you haven t installed some optional extensions or if you have configured your ensochemLab installation in another way some of the tabs may be missing Such a case will be explained in the respective chapter We recommend just skipping the respective chapter in this manual if you encounter such a page Important Please note that all changes you make in the administration dialog are not saved until you leave the whole dialog by using the OK button With a click on Cancel you can if not explicitly stated differently undo all your changes The changes you make to the settings located in the administration dialog are not applied
39. gs please click on Cancel ensochemLab 36 User Administration 7 Additional Data Definitions The additional data definitions specify the fields for which the user can enter data on the Additional Data tab at the reactant and product pages within the experiment wizard With the respective administration module you can add new fields and change or delete existing ones For starting the module please click on Administration in the main menu and then on Edit Additional Data Definition EP The following window will appear Edit Additional Data Definitions Additional Data Definitions You can add edit and delete additional data field definitions in this dialog Additionally you can enter language dependent synonyms for every additional data definition so that it is correctly displayed on international client systems EE Additional Data Definitions Default Name Brechungsindex Brechungsindex Dampfdruck Flammpunkt Active Number range Refraktion Sample Additional Text Schmelzpunkt Siedepunkt Single number Zundpunkt Data Type Data Type Properties Condition a This definition item is already referenced by experiments The item cannot be deleted and you can only modify the default name and the active flag It is still possible to add edit or delete synonyms It is still possible to add edit or delete conditions too Data Synonyms You can see already existing fields
40. hek C AWINDOWS system32 riched20 dll 5 30 23 1228 MS XMLHTTP Objekt C AWINDOWS system32 msxml6 dll 6 0 3890 0 ensochemConverter c ensoDLLs IOLChemConverter dll 1 2 1 16 Microsoft Internet Explorer C Program Files Internet Explorersiexplore exe 7 0 6000 16441 As you can see the dialog is divided into a number of different tabs Beneath Client Modules there is a list of all modules and libraries used by the ensochemLab client software together with their respective version information With this information you can for example also find out if a client uses a wrong DLL file from a different path than it should normally use The customer specific extension modules have been moved to the Plugins page The Server Modules tab offers you the same information for the server Additionally there is also an entry indicating the version of the server as a whole and of the net Framework being used The page also contains the data for the chemistry access interface being used Furthermore the information which server computer is being used can be very helpful if you are dialog with problems that only occur on a single node within a server cluster ensochemLab 57 Version Information A different view is available at the Database tab Here you can find a table containing a broad variety of server settings and configuration information As an administrator your table also included some system passwords like the one be
41. ider used for the database connection This value is not available for all database systems Path to ACD Naming Tool Specifies the path to the external ACD naming tool that shall be used for automatically generating structure names Print Three Signatures Specifies whether three signature fields shall be printed instead of only one Query Builder Definition File Specifies the name of the configuration containing the query builder and report generator field definitions on the server Reaction Database Key Specifies the unique identifier of the reaction database used on the server Reaction Database Prefix Specifies a prefix that will be placed in front of all reactions internal database identifiers RXN ID Remove Nostructures Specifies whether the server removes Nostructures from molecules before they are saved to the database Server can Generate Molecule Names Specifies whether the server can automatically generate molecule names Server can Generate Experiment Numbers Specifies whether the server can automatically generate experiment numbers Server can Generate Target Names Specifies whether the server can automatically generate names for target molecules Server Uses Stereo Chemistry Specifies whether the chemistry database s stereo chemistry features have been enabled ensochemLab 59 Version Information Target Format for Binary Co
42. ing used for accessing the ACD database Normal users will of course not see this sensitive data The table contains the following values Setting Explanation ACD Interface available Specifies whether an ACD interface has been configured on the server ACD Oracle Instance Specifies the Oracle instance of the server containing the ACD database ACD Oracle Password Specifies the password of the user used for accessing the ACD database ACD Oracle User Name Specifies the user name that is to be used for accessing the ACD database ACD Spectrum Number Field Specifies the field name in which the ACD spectra number shall be saved Automatic Login Specifies whether an automatic server login without having to explicitly enter user name and password is possible Automatically Change Test Series Status Specifies whether the states of subordinate experiments shall also be automatically changed when the user modifies the main experiment s status Automatically Update User Information Specifies if and when yes how a user s information in the user administration module is to be automatically updated at logon Binary Converter Module Specifies the server module for converting binary data Chemistry database Specifies the type product of your chemistry database Chemistry Interface Specifies whether the chemistry access is to be done directly via a driver of indire
43. ion orders this guide will provide some usable default values to be used for each specific step Now we are able to begin with the basic administration The first step is to start ensochemLab The login screen looks like this Electronic Laboratory Notebook ensochemiab v electronic laboratory noteb copyright c 2003 2010 enso Software GmbH PDF Reader powered by Foxit Software Company Report Print engine List amp Label Version 10 0 Copyright combit GmbH 1991 2003 Enter Login Information Please enter database user name and password User name J_Smith Password CI The appearance may be slightly different depending on your special customized edition of ensochemLab Enter your user data and click on the Login button to authorize yourself against the database system ensochemLab 1 Overview Depending on your ensochemLab edition you may also be logged in automatically Further information is available in the user s guide ensochemLab 2 Overview 2 The administration menu After a successful login you are in the application s main window As an administrator there is a special entry in the main menu called Administration The basic ensochemLab settings can be found in the administration dialog which will be explained in detail in the next chapter A 4 Administration Ts Edit Catalog Compounds Ef Edit Additional Data Definition ya Manage Targets R fal BB Edit
44. is Laubert Frank Thadewaldt Choose the appropriate user from the list Currently granted permissions will be displayed after that and in addition all nominated accounts for the selected task If you want to grant permission please check the corresponding check box Otherwise please clear it ensochemLab 15 The administration dialog 3 8 Chemistry Editors Now let s take a look at the Chemistry Editors page You can use it to limit the list of chemistry editors that are available to your users Administration User Lookup Lists Units Defaults Permissions User Defaults Functions Chemistry Editors On this page you can define which chemistry editors shall be available for your users In order to hide an editor please uncheck the corresponding entry in the list Only checked editors will be available This restriction also applies to administrators m ensochemE ditor Web Edition Y integrated ensochemE ditor Y ensochemE ditor Y Accord Draw Y MDL ISIS Draw Y ChemDraw C ChemDraw Active lt Control Y ICE dit For disabling one editor please remove the check in the corresponding line of the list Only checked editors are available in the users ensochemLab settings Please note that these restrictions also apply to administrators and that a chemistry editor has to be installed on the respective client system before you can use it ensochemEdito
45. itional Data Definitions 4 2 2 22 20 seen suonebHrenkun 37 8 Galculation Templates 2 2 42 20 2 a nn Rn ae nee 42 9 Managing IS nn 44 9 1 ChangeVisibIlity 2 2 22 2 2 A arias 45 9 2 Change Owner 4 24 dad Sa das 48 9 3 Manage User Objects caricias ainia 51 10 Fubbe Data 2 2 Non Sock noO Seno a 54 11 User Accounts rn a Aia 55 12 The version information 444 44444Hnnnnnnnennnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnn nn 57 13 End 0f Administration Gulide 4 4 4 2444 nenn ldo HH Bien 61 ensochemLab i Content 1 Overview This tutorial will guide you through the administration of your ensochemLab installation The examples are based on a fresh installation You should have one after completing the installation process Before we start you should check that you have the following conditions If you do not know how to determine that or if you do not have one of the following things please ask your database system administrator In addition the person who installed ensochemLab might be able to help you too if this is not the same employee You need e The ensochemLab Windows Client Application e An account with administrative ensochemLab access Please have your account data and some information about your company ready for the next steps If you do not know which data to use and do not have special configurat
46. ll users have the permission to display the revision data You can limit this access to the respective experiment owners and the administrators or to the administrators only You can even completely disable the display of revisions Please note that the revision module is an optional plug in that needs to be licensed and installed separately Therefore it might not be available in your installation ensochemLab 13 The administration dialog 3 7 Permissions The Permissions page provides the option to either control availability of general features or grant administrative functions to super users 3 7 1 General This page handles which permissions should be granted to your users Please note that these settings affect all users including ensochemLab administrators Administration Lookup Lists Units Defaults Permissions User Defaults Functions Chemistry Editors On this page you can set user permissions The functions activated on page General apply to all users including ensochemLab administrators Permissions on page Super Users are granted for specific user accounts For activating a feature please check the respective item in the list Unchecked items will not be available for users General Super Users Responsibility v Take over of experiments Vv Take over of experiment lists Give away experiments Give away experiment lists Printing Print experiment lists IM Print single p
47. mpletely cancels the import process and that you cannot continue with the data that has already been read either After ensochemLab has finished the analysis you have to map the fields in your SD file to the ensochemLab database fields This can be done on the following page ensochemLab 28 Reagents E Import SD File Fields Assign available fields from the SD file to the ensochemLab catalog compound fields Use the buttons or drag drop to assign fields or remove assignments SD File Fields Catalog compound field Assigned field code Default Name Density Content Content unit Origin Batch Cas No Item No German synonym English synonym French synonym Melting Point Boiling Point Siedepunkt refraction Brechungswinkel Color Ist essbar Default Values Origin Reactant Type v Reactant v lt Back a j Cancel In the list on the left side you can see the fields in your SD file In the list on the right side you can see the ensochemLab database fields and the respective mappings Now please just select a field on the left side then select the respective field to which it shall be mapped on the right side and click on the To the right button gt If you want to remove a mapping please select the corresponding entry in the list on the right side and lick on the To the left button As an alternative you can also create and remove mappings via Drag amp Drop Just drag them to the right side
48. n take it for their experiments Inactive symbols are marked with the Y and are not visible for the users If all the names of a target molecule are inactive the whole molecule is excluded Now you can also modify the contents of the result list by for example creating new synonyms for a target molecule In order to do so please click on the New button beneath the upper list on the right side A new window for entering the synonym name will appear ensochemLab 21 Targets New Targetname Targetname Active After having entered the new target name please click on OK It will be added to the list on the right side where the synonyms are listed If you want to modify an already existing synonym please select it from the list and then click on the Edit button The dame window as above will be opened now containing the existing record s data and allowing you to modify it In order to delete a synonym please click on Delete However as already mentioned above a synonym can only be deleted if it is not already used for an experiment that is if no experiment holds a reference to it If this is the case you will get an error message and the synonym will not be removed With the Experiments button you can display a list of all experiments that reference the currently selected target molecule name For every record the list contains the respective experiment number the owner the state and if th
49. n to manage sites departmens laboratories and users At this place you can control some additional ensochemLab functions You can allow your users to send problem descriptions and support questions to the ensochemLab support team Therefore you can also change the messages target URLs for example if your company has its own support personnel The default user administration is an additional module integrated into ensochemLab by default which enables you to comfortably and easily manage laboratories sites departments and users Its possibilities go thus far beyond those of the simple user list mentioned earlier in this manual The user administration is explained in a separate chapter of this manual There you will learn how to enter modify and delete user information If your specially customized corporate version includes an own user administration module it has to be de activated and configured separately Further information concerning this topic is available via your sales partner ensochemLab 12 The administration dialog 3 6 User Defaults The User Defaults page deals with predefined administrative settings that you can enforce for your users Administration User Lookup Lists Units Defaults Permissions User Defaults Functions Chemistry Editors On this page you can set default settings for all users This allows you to define the maximum size up to which binary attachments are automatically loaded with
50. ndicating how many warnings and errors there have been for one field summarized over all records for example Field Errors Warnings Default Name 86 0 The example log means that there are three records for which the application will not be able to import the default name Additional details for every warning and error are available on the next page so please click on Next now The following page contains two subordinate pages Warnings and Errors ensochemLab 30 Reagents E Import SD File Check data and start import Check the information below and click Finish to start the import into the ensochemLab catalog compound database If you abort the import process records that are already in the database will not be removed m Warnings Errors Fields Density O Show all fields Show records with warnings Show records without warnings Warning 5 4 phenylpiperazino 1H 1 2 4 triazol 3 yl 5 4 4 fluoropheny piperazino 1 methyl 1 1 methyl 5 4 3 trifluoromethyl phenyl pipe methyl 3 aminothieno 2 3 c pyridine 2 carb 5 2 4 benzhydrylpiperazino 6 4 methoxyph iss 4 phenyl 5 1H 1 2 4 triazol 1 pl 2 pyrimidir 2 4 benzhydrylpiperazino 5 phenyI 1 2 4 t a 2 amino 4 dimethylamino 1 3 butadiene 1 ig 4 3 methylphenyl 1 phenyl 1H pyrazol 5 y 4 3 methylphenyl 1 3 nitrophenyl 1 H pyr 1 3 chloropheny 4 3 methylphenyl 1H p 4 4 methylpheny 1 3 nitropheny 1H
51. nu or even the Mamo Edit Structure button to edit the chemistry C Substructure search Search As there may be quite many target molecules in an ensochemLab database they are not automatically loaded and displayed when the dialog is started You can either directly create a new target molecule or search for existing entries in the database ensochemLab 18 Targets 4 1 Creating target molecules We start by creating a new target molecule In order to do so please click on the New button beneath the list on the left side Target structures The dialog for registering new target molecules exactly corresponds to the one for standard users which is explicitly explained in the user s guide tutorial Nevertheless we ll have a closer look at it Register Target Register Target Please enter the information for the target molecule that you want to register For drawing the structure you can either double click on the structure pane or use the Start Editor button Structure No target structure available You can doubleclick this box or use the context menu or even the Edit Structure button to edit a structure Edit Structure Targetname In order to draw the target molecule s desired structure data you can either double click on the structure pane use the Edit Structure button or click on the Edit Structure entry in the context menu J The defaul
52. nversion Specifies the format in which converted binary data shall be sent back from the server to the client Target Structure Prefix Specifies a prefix that will be placed in front of all target structures internal database identifiers MOL ID Use Metal Content Amount and Yield Specifies whether special metal chemistry features are enabled Use Reagent Catalog Specifies whether a reagent database shall be used Users can Delete Experiments Specifies whether users can delete experiments Users can Enter Experiment numbers Specifies whether users can manually enter experiment numbers or if they can only apply automatically generated ones Users can Override Departments Specifies whether users can enter other departments for data than the one defined for them in the user administration module Users can Override Laboratories Specifies whether users can enter other laboratories for data than the one defined for them in the user administration module Users can Override Projects Specifies whether users can enter other projects for data than the one defined for them in the user administration module The last page System Info shows a couple of data regarding the local client computer You can use this data for example to identify and locate the computer of a user who has reported an error to the support staff The search path can give you a hint why some libraries c
53. nyms for your field definition The flag represents the language ensochemLab 39 Additional Data Definitions Edit Additional Data Definitions Additional Data Definitions You can add edit and delete additional data definitions in this dialog Additionally you can enter language dependent synonyms for every additional data definition so that it is correctly displayed on international client systems Additional Data Definitions Synonyms Brechungsindex Language Synonym Dampfdruck Flammpunkt Brechungsindex Number range 2 Refractive index Refraktion Sample Additional Text E Indice de r fraction Schmelzpunkt Siedepunkt Single number Zundpunkt For creating a new synonym please click on the New Synonym button P in the toolbar The following window will appear New Synonym for Additional Data Definition Please select a language and enter a synonym NOTE You can only enter one synonym for each language Language German v Synonym ensochemLab 40 Additional Data Definitions First please select the desired language from the selection field at the top of the window and then enter a name into the lower text field Click on OK to apply the new synonym and return to the administration dialog with the new data or click on Cancel to return without creating a synonym Modifying existing synonyms is likewise easy Just select it in the list and then click on the
54. ol 0 for all fields that have been enabled for transferal ensochemLab 23 Targets 5 Catalog Compounds This chapter describes the catalog compound database integrated into ensochemLab From version 2 1 on the respective management module is also located in a separate dialog that can be launched via the Administration Edit catalog compounds entry in your main menu File Experiment List Report Search View Options Mic S BBS Ss EQ Synthesis for ASD 01 H I STEVEN_001 DO Parallel Experiments lt p TEST ODIE2 TEST 001 Revision 5 13 02 2007 Revision 4 12 02 2007 Revision 3 27 12 2005 Revision 2 27 12 2005 Revision 1 08 06 2005 G Tests and Tries HEEE Help A o gt x E N Administration e Edit Catalog Compounds E Edit Additional Data Definition ya Manage Targets R Edit Predefined Phrases P El Edit Calculation Templates L ga Edit Process Description Templates DRE Edit Reports P amp Display Layouts gt Change Owner a a Manage User ie ai This function allows you to define a set of commonly used reagents Reagents are used when entering reactants for new or modified experiments There you can apply the reagent s data instead of having to enter it all again All your users work with the same reagent catalog It is not possible to have a different catalog for certain users or user groups
55. oncretely this means The administrator can change the owner of experiments without having to enable the function for all users Additionally he can change the visibility of a user s experiments in order to make his private experiments visible for his workgroup The subchapters 16 1 and 16 2 will deal with these aspects All other data except folders and settings can either be taken over passed on or deleted This is the topic of subchapter 16 3 In general it is advisable to create a standard procedure for handling the data of employees who leave the company at a very early moment ensochemLab 44 Managing User Data 9 1 Change Visibility This function is only available if the default user administration has been enabled In the main menu you can find the Change Visibility entry beneath the Administration category With it you can change the visibility of all of a user s experiments or only the private ones However it is not possible to select single experiments On the first page within the assistant you can select the requested user and configure some other options You can select whether you want to modify all or only private experiments Furthermore you can choose the target visibility the visibility that shall be set to the experiments All available visibilities except private are supported kJ Administration Change Visibility Select user and visibility EN A Please select the user for whose experiments
56. or every object you can also see the type the display is grouped by object types and the information whether this is a public object or not A category is only visible if there are any objects for it Now please simply check the objects you want to modify and then click on the appropriate operation icon in the toolbar x Deletes the selected objects from the database Cy Takes the ownership of the selected objects 9E Transfers the selected objects to another user For this command a new dialog will be opened in which you can select the desired target user With the Delete all objects button Ex button you can delete all of a user s objects including his personal folders and settings regardless of the elements you have selected in the list on the right side For reloading the user list please click on Reload With 5 you can select deselect all entries in the list on the right side Please note that the changes you perform in this dialog may not be visible to the respective users until they log on again as some data is loaded only once per session and then cached in order to improve the performance If you delete such an object it remains in the cache until the next logon ensochemLab 52 Managing User Data If you do not need such a detailed list of user objects but only a short summary you can switch to the Summary page This page offers the following overview display Manage User Objects Manage
57. page is used to define the users defaults and some general application settings In the upper section you can define the URLs to ensochemEditor Web Edition and the corresponding help page They will be used for internally launching the editor The URLs can not be modified by normal users If you do not specify an URL ensochemLab tries to find it on the users local client computers However this means that every client computer must have a subdirectory ChemEdit in its ensochemLab application folder However this configuration is discouraged With a default installation the URLs are already correctly set They have been created according to the following scheme http lt ServerName gt lt VirtDir gt ensoChemEdit ChemEdit htm The Info URL looks like this http lt ServerName gt lt VirtDir gt ensoChemEdit ChemEditHelp htm The following table shows what to fill in for the placeholders Placeholder___ Meaning CCC Default Value lt ServerName gt The full DNS name or IP address of your ensochemLab Localhost web server For local test issues on the server you can use localhost Please note that you have to get the full name to allow ensochemLab 10 The administration dialog remote access to your users ne lt VirtDir gt Name of ensochemLab s virtual directory You have ensochemLab specified it during the setup procedure For changing the default order of sheets in the experiment wizard plea
58. pmost node is a predefined node containing all defined users independent of their respective laboratory If you directly click on this node an overview table is displayed whose data you can arbitrarily sort by clicking on the corresponding header column With a second click on the header you can switch the sorting order ascending descending The context menu enables you to directly edit a specific user 2 create a new one or delete the current user Regardless of the currently selected tree node there are a number of buttons on the top of the tree with which you can create new sites departments a laboratories a and users Hierarchically subordinate elements are always created beneath the currently selected entry coequal and superior objects are created parallel to the next equivalence in the current tree The current object s detail data can be entered at the right side of the window In order to modify an object please just select it from the tree and change its data on the right side The Delete button Ht removes an item including all subordinate objects excluding users which are kept as such and only moved to the Unassigned Users folder If you want to hide the navigation page please just click on Hide Navigator ED ensochemLab 35 User Administration To save your changes and return to ensochemLab please click on OK If you want to close the user administration without applying your settin
59. r Web Edition is the default editor and thus cannot be disabled lt is always taken when either the current user has not selected a different editor in his personal settings or the when the alternative editor is not available Changing the default editor is not supported ensochemLab 16 The administration dialog 4 Targets Users can register products as common target molecules and give them names This is always done from an editing mode within ensochemLab With this method already saved data cannot be altered any more As an administrator however you additionally have the possibility to administrate the complete target molecule list In this module you can also change or delete records Still one restriction applies even to the administrator You cannot delete any data that is being used in experiments If product A from experiment B is registered as a target molecule with the name C you neither delete the target A nor the name C If you want to do this you first have to explicitly edit the respective experiment and remove the target structure link This limitation is necessary in order to guarantee data integrity within the application From version 2 1 on the administration of target molecules has been separated from the rest of the administration dialog You can call it by clicking on Options Manage Targets in the main menu File Experiment List Report Search view Options File Help amp r v DB N E gt x E N Administra
60. scription template for example only for your own laboratory or a specific list of users As an administrator you can use the Permissions page in the administration dialog to specify whether normal users shall be allowed to create certain types of public records A different decision can be made for every record type However itis not possible to active the function only for some users or user groups If the feature for creating public records of a specific type is disabled for users the respective checkbox in the Save dialog is not available for you as an administrator either Generally ensochemLab divides two kinds of records Personal ones regardless whether they have been created by a user with administrative privileges or whether they are public and administrative ones For managing administrative data there is a special management dialogs for every type that can be launched from the Administration menu in the main window The function of these dialogs normally corresponds to the matching one for normal users which is explained in the user s manual including the possibility of creating public records This is why this chapter will not specially deal with them For further information please refer to the user s guide document Of course you can also create private records in the administration dialogs This feature is especially useful if you want to publish a certain phrase only from a specific appointed date on for example
61. se select the desired page and use the arrows on the right side of the list box to move it either up or down The wizard order can be overridden by the user in his individual settings The field Company name simply refers to the name of your company The edition text is a freely definable text which will be shown in the about dialog This may be the name of your company or an internal version name In the License Key field you have to fill in the license key you purchased from enso This can be ademo key too If you do not enter a key at all or if the entered one is invalid nobody can log on to your installation only administrators will be given the opportunity to change the key again Please note that your users will not be able to continue their work You can check your input by looking at the display beneath the input field There you find an analysis concerning type and length of your license ensochemLab 11 The administration dialog 3 5 Functions Please select the Functions tab and take a look at the new page Administration User Lookup Lists Units Defaults Permissions User Defaults Functions Chemistry Editors Here you can either allow or disallow your users to use some functions of ensochemLab These settings affect all users including the administrators E Mail Support E Mail account for these mails ensochemLab Y ourD omain com User administration C Use default user administratio
62. sical chemical reactant and product data data for your reagent into every additional data field defined in ensochemLab Depending on the respective field definition this can be a text value anumber or a range You may also be able to specify a condition under which the respective value was measured ensochemLab 27 Reagents Additionally you can also import an existing reagent database from an SD file on your local hard disk In AS order to do so please click on the Import SD File button appear in the toolbar The following assistant will Ez Import SD File SD File Please select the SD file you want to import into the ensochemLab catalog compound database Then click Next to continue SD File Next gt Cancel First please click on the Select SD File button and select the file you want to import Afterwards please click on Next to continue ensochemLab will now analyze the available fields in your SD file For this process the application has to read in and analyze all records in the file which means that the greater your file is and the slower your computer works the longer it takes to analyze the file During the process the application shows you a process bar and the current record number By clicking on Abort you can stop the analysis process at any time and return to the file selection page Reading SD file record 602 COCO x Abort Please note that the button co
63. ss of the experiment s owner or status If an annotation has been added it cannot be modified or deleted neither by administrators nor by users Furthermore you can specify if functional parts of ensochemLab will be available or not Currently you can choose the following options Fractions Reports Input sheet Targets Literature import export and Multistage Reaction 3 7 2 Super Users This page handles which administrative actions should be granted to dedicated users These super users will get an administration menu limited to the set of permissions Administration a Lookup Lists Units Defaults Permissions User Defaults Functions Chemistry Editors On this page you can set user permissions The functions activated on page General apply to all users including ensochemLab administrators Permissions on page Super Users are granted for specific user accounts For activating a feature please check the respective item in the list Unchecked items will not be available for users General Super Users User ID Name Permissions for Brigitte Veit ALEX Alexander Stork Administrate target molecules ul Alfred E Neumann W Edit additional data definition v Manage component database BERND Bernd Arzt C_ HOFFMANN Christine Hoffmann F_LAUBERT Fran ois Laubert FRANK Frank Thadewaldt H_WOELFEL Harald Wolfel P_BREITENBACH Peter Breitenbach Users with Edit additional data definition Frango
64. t chemistry editor declared in your personal settings will be launched Afterwards you have to enter a first name for your target molecule When you have finished please click on OK The new record will be applied to the overview list in the previous dialog ensochemLab 19 Targets 4 2 Searching target molecules If you want to view existing data you have to do a search first This can either be a structure search or a text search Please select the search mode you want to use with the selection box at the left upper side of the window When doing a structure search please either double click on the structure pane use the Edit structure button or click on the context menu s Edit structure entry E to draw the search structure Optionally you can also select the Substructure Search checkbox for searching only parts of target structures With a text search you can search for an exact text as well as for the beginning of a text by selecting the Target name starts with checkbox In both cases ensochemLab searches the name of a target and all its synonyms Target Name v Targetname starts with Please click on Search in order to start the actual search process The result list will be filled into the corresponding overview lists in the dialog ensochemLab 20 Targets 4 3 Administrating target molecules The list on the left side always contains the target molecules structures
65. the ones you have just registered as well as those returned by a search As soon as you select one of them all its names e g synonyms is are shown in the list on the right side KR Manage Targets Manage Targets As there may be a large number of target molecules they are not loaded automatically Instead you have to do a search before you can edit any target data In order to maintain database consistency you are not allowed to delete a target molecule that is in use by any experiment within ensochemLab You cannot edit target structures either If you want to do so please delete the target molecule first and then re register it with the altered structure Please note that all changes are performed directly and cannot be cancelled Search Mode Target structures Target names Target Name O Structure search Target Name Aspi Targetname starts with New Edit Delete Experiments Additional data Name Value Additional Data 1258 EJ Melting point 123 321 C New Delete You can display additional information concerning a target molecule name by moving your mouse cursor over the information symbol E in the respective list row The software will then show you the owner creator and the creation date of the entry As you might have already seen the first name of a newly created target molecule is marked with the symbol in the list This symbol means that the respective name is active and your users ca
66. the respective definition you can enter values value ranges or texts Some fields also allow you to enter a condition under which the corresponding value was determined With the checkbox in the middle column of the table you can specify whether an additional data record shall be transferred when a user selects a product as a target Additional Data M 1258 EJ Boiling point O Flash point Ignition temperature Melting point 123 321 C Refractive index Refraktion Wapour pressure The leftmost column in the table contains the additional data field name On the right side you can click into the desired column for entering altering or deleting the corresponding data The properties of a specific field depend on the respective additional data definition With the selection field in the second column of the table you can specify whether the respective record is to be offered to your users for transferal into their products when they apply the target in the experiment wizard Please note that you can only check fields that have a value Deleting a field s value automatically also removes the selection for transferal If a record is not available for transferal it is nevertheless displayed when a user compares his molecule s additional data to that of the target molecule The list of additional data that is displayed within the target administration dialog shows a paper clip symb
67. tion EQ Synthesis for ASD 01 STEVEN_001 D amp D Parallel Experiments lt p TEST ODIE2 is Edit Catalog Compounds EY Edit Additional Data Definition Manage Targets R Edit Predefined Phrases A Edit Calculation Templates a T E a L a Edit Process Description Templates Revision 4 12 02 2007 D GE Edit Reports Revision 3 27 12 2005 P E Display Layouts gt Revision 2 27 12 2005 Y Change Owner T el Manage User Objects Revision 1 08 06 2005 El E Tests and Tries HEEE The dialog starts with the following view ensochemLab 17 Targets ee Manage Targets Manage Targets As there may be a large number of target molecules they are not loaded automatically Instead you have to do a search before you can edit any target data In order to maintain database consistency you are not allowed to delete a target molecule that is in use by any experiment within ensochemLab You cannot edit target structures either If you want to do so please delete the target molecule first and then re register it with the altered structure Please note that all changes are performed directly and cannot be cancelled Search Mode Target structures Target names O Target Name Structure search Structure Edit structure Experiment No search structure data available You can doubleclick this box or oa use the context me
68. ts for the use with ensochemLab After a default installation the commonly used units like mol mmol and g are already in your database Select the unit type on the left side to display the available values on the right side Click on New to create a new entry The dialog that will appear differs in order to meet the necessities of the selected unit type When entering a mol unit it looks like this Edit Unit C Default Value ensochemLab 7 The administration dialog If there no default value yet we recommend adding one at first It is a good idea to use mol Select the factor 1 and click on Default Value Then click on OK to add it to the list Other dimension can now be created The factor specifies the value with which the user s entry has to be multiplied to get its corresponding value in the default unit our mol value By default the installation program registers the following units Mol Units Unit Factor Standard Mol 1 x mmol 1000 umol 1000000 nmol 1000000000 Amount Units Type Unit Factor Standard Masse mg 1000000000 Masse ug 1000000 Masse M 1000 Masse g 1 X Masse kg 0 001 Masse t 0 000001 Volume nl 1000000 Volume ul 1000 Volume ml 1 Volume 0 001 Volume hl 0 000001 Volume m3 0 0000001 Content Units Type Unit Factor Standard Percent
69. u have to make him a member of one of these groups His access level is determined by the group he is in ensochemLab Database Readers Members of this group have read access to ensochemLab They may not create or modify any experiments but they may create reports ensochemLab Database Writers This group contains the normal ensochemLab users They can create and modify experiments ensochemLab Database Admins Members of this group have the normal user rights as well as privileges for changing global administrative settings for all users However please note that the software always uses the highest level of access granted if the user is a member of multiple groups as the higher groups include the lower ones permissions Of course you can also define whole Windows security groups as members of the ensochemLab access groups Manually creating database users is not supported with Workgroup Edition The Enterprise Edition supports multiple database systems Due to this there are quite a number of possibilities for creating users The following documentation describes the simplest way for the respective database system For creating an account you can use the ensochemLab database user administration tool that can be obtained separately With this utility the administrative tasks can be performed independently from the database system used Alternatively you can also use another database dependent tool We recommend the following tools
70. xperiment No Messages TEST 001 TEST 001E2 Finish I Cancel Here you can see all the experiments that will be changed again in a list Please click on Finish in order to begin changing the visibility ensochemLab will now change every single item in the list from top to bottom For every experiment you can see the current status in the leftmost column of the list In order to cancel the operation please click on Abort However you should be aware that already changed experiments will not be restored After the whole operation has completed you can return to the main window by clicking on Close ensochemLab 47 Managing User Data 9 2 Change Owner In the Administration menu there is also the Change Owner function with which you can transfer all of a user s experiments to another user This can of course also be you A wizard will appear On the first page please use the list on the left side for selecting the user whose experiments you want to transfer With the list on the right side you can select the target user to whom the experiments shall be transferred Administration Change Owner Select User AS r Select the users whose experiment property you want to change here Old owner New owner User ID F_LAUBERT JEAN J_SMITH M_MUSTERMANN TEST TESTI Username Frangois Laubert Jean Paul Clemard John Smith Martin Mustermann Julie Blanchard Antoine Remauld
71. xperiments Please click on Finish to start taking over the experiment You can cancel the operation at any time However please note that the owner of experiments that have already been processes will not be reset Error are indicated as a red icon in the list For displayinf additional error information please double click on the error icon Experiment No Messages TEST 001 TEST ONE2 E Cancel In the list you can see all of the user s experiments The software will work on the list entry per entry after you have clicked on Finish The symbol on the left side of the experiment number within the table indicated the current status of the experiment yet to be processed currently in process done error occurred With a click on Abort you can cancel the process at any time However experiments that have already been given away will not be restored After the operation has completed please click on Close to return to the main window ensochemLab 50 Managing User Data 9 3 Manage User Objects This function deals with all user data except experiments In detail this includes Personal Folders Settings Display Layouts Templates for the Process Description Phrases Calculation Templates Reports Personal Folders and settings can only be deleted All other objects can be deleted taken over or passed on to another user You can start the respective module by clicking on the Manage User

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