Editing Processing Parameters

For a set of simulated data it would be desirable to be able to process all the data using the same processing parameters, such as zero filling or window function. It is possible to define a limited number of processing parameters in NMR-SIM and have these parameters transferred directly to ID WIN-NMR or 2D WIN-NMR with the simulated experimental data. It is then possible to process the simulated data utilizing the parameters defined in NMR-SIM using all the standard processing commands in ID WIN-NMR and 2D WIN-NMR. 

The pull-down menu OptionsIProcessing parameter... opens the dialog box shown in Fig. 4.21 displaying all the processing parameters that may be set in NMR-SIM. 

The key parameters in the Set the Processing Parameters dialog box are explained briefly in Table 4.7. A complete introduction to data processing is given in number of textbooks [3.1, 3.2] as well as in the companion volume in this series NMR Spectroscopy Processing Strategies [4.1]. 

The dialog box contains three columns labelled AQ dim, Dim 2 and Dim 3. In a ID experiment AQ dim corresponds to the standard time domain for the detected nuclei. Similarly in a 2D experiment AQ dim, or the f2 dimension, is again the standard time domain for the detected channel while Dim 2, or fl dimension, is the frequency axis generated by the increment in dO. Dim 3 is reserved exclusively for 3D experiments which is only allowed in the full version of NMR-SIM. 

The parameter SI defines the number of data points in the spectrum. TD, the number of data points in time domain, can be different from the value of SI and the procedure of zero filling (see ref. [4.1]) enables a SI value greater than TD to be used in the data processing. 

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Load the DEPT-135 data (data C). process the data (weighting. Fourier transformation, phasing) and use the same processing parameters to process the three edited spectra (CH, CH, CH,). Use the multiple display to inspect and compare the three spectra. 

Casper, C. L., W. Yang, M. C. Farach-Carson, and J. F. Rabolt (2006). Understanding the effects of processing parameters on electrospun fibers and applications in tissue engineering. In Polymeric Nanofibers. ACS Symposium Series 918. Edited by D. H. Reneker and H. Fong. Oxford University Press (USA), p. 205. 

When the first edition of Chemistry of Petrochemical Processes was written, the intention was to introduce to the users a simplified approach to a diversified subject dealing with the chemistry and technology of various petroleum and petrochemical process. It reviewed the mechanisms of many reactions as well as the operational parameters (temperature, pressure, residence times, etc.) that directly effect products yields and composition. To enable the readers to follow the flow of the reactants and products, the processes were illustrated with simplified flow diagrams. 

Our specimen database also contains additional parameters that are used to control the data collection process and to provide archival information to each data file written by the collection process. The console display for editing the specimen database is of the "fill in the form" type and the user revises the parameters for each specimen position (including the zeroth) as required. New parameter values are checked for validity at the time they are entered. All other parameters retain the values they possessed during the previous set of analyses. Thus, only minor changes are needed to program for a set of samples similar to the previous ones. All records in the database can be cleared if the analytical conditions are markedly different. 

When an FID or spectrum is read into the spectrum window, the following short-cut buttons for rapid access to the most frequently applied processing, display, edit and plot tasks are available. For most of these buttons a dedicated dialog box to set up and adjust the corresponding parameters is available by clicking with the right mouse button. 

In the box Layout Elements to be plotted choose Parameters and Title. Click on the Edit Title... button in the right side button panel to enter a title. Clicking on the appropriate buttons, define the acquisition, processing and plotting parameters that you require to be printed with your spectrum. 

For NMR data measured on UXNMR/XWINNMR based spectrometers, these options opens the appropriate dialog box showing the ACQuisition (AQS), the PROCessing (FQS) and the PLOT (PLT) parameters. For NMR data tiles measured on DISNMR/DJSMSL based spectrometers (AM, AC) the corresponding parameters are accessible in the A3000 Parameters. Parameters may be edited, printed oi transferred to the Preview window, from where they may be stored a.s a textfile. 

With 2D WIN-NMR forward and backward LP is accessible via the General parameter setup command in the Process pull-down menu where the parameters ME mod, SI, TD or TDeff, TDoff, NCOEF and LPBIN may be selected and edited (Fig. 5.24). 

With Deconvolution 1 you have access to a fully automatic and interactive mode. In the automatic mode only the region used for deconvolution and a few optional parameters (type of lineshape. number of peaks,. ..) may be set. Whilst the interactive mode allows you to set the initial values for the parameters controlling the iterative fitting process and to create, edit and delete peaks. 

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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