Using Job Files

A job file is a text file containing a number of different configuration files, which are loaded, sequentially into NMR-SIM and the corresponding experiment simulated. As shown in Fig. 4.17, the job file can also contain optional comments. Job files maybe modified by deleting or adding further parameters to the configuration files. 

C NMRSIM SESSION config 1hjob1.cfg 1H spectrum(0 to 16 ppm) C NMRSIM SESSION config 1hjob2.cfg i gs 1H COSY experiment (magnitude) (0 to 12 ppm) 

The definition and execution of jobs uses three pull-down menu commands. A job is selected using the File Job... command. It is also possible to change an existing job or to create a new job based on an existing file using the Edit Job definition command. To create a new job file an old job file has to be opened, the text modified to include the required configuration files and the file saved under a new name using the FilelSave as... command. Finally the series of simulations is started by the Go I Start job command. 

In Check it 4.2.1.1 a job file is used to simulate a typical experimental combination used for routine structure analysis a standard ID IH spectrum and a 2D gradient selected iH COSY experiment. 

Using the File I Job... command select the job file Ihexp.job. Modify the spin system (Edit I Spin system) by replacing the existing spin system parameters with those listed on the left-hand side of this Check it. In the Options I NMR-SIM settings... dialog box select the option Output File to User defined. Start the job using the Go I Start Job command. Enter appropriate output file names and process the spectra at the end of the job execution in ID WIN-NMR and respectively 2D WIN-NMR. 

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