Data DISNMR

Process NMR data measured either on older Bruker spectrometers (AC, AM), connected to ASPECT computers using the ADAKOS/DISNMR software, or measured on spectrometers of other manufacturers. 

Data in either format must first be converted into a form that WIN-NMR understands before any processing steps may be performed with either ID WIN-NMR or 2D WIN-NMR. ID WIN-NMR and GETFILE include tools for converting both data formats into this WINNMR format. 2D WIN-NMR converts 2D data files in the UXNMR/ XWINNMR format - but not in the DISNMR format - automatically (see section 2.7.2). 

ID DISNMR data files are simply stored as , with nnn being the experiment number (001 - 999). 2D DISNMR data files are stored as .SER. No further file structure is recognized. 

In principle there is no label, if not set by the user, to identify the given DISNMR file as an FID or spectrum, or if the NMR data is from a H or C experiment. However the Bruker automation software, primarily developed to connect older type spectrometers (AC, AM) to a sample changer, allows the user to structure the name in such a way that it carries additional information with respect to the type of experiment. The user is referred to the corresponding automation manual available from Bruker and to the name conventions set by the key NMR operator at your site. 

Select the directories D NMRDATA FORMAT DISNMR 1D H, D NMRDATA FORMAT DISNMR 2D HH and D NMRDATA FORMAT DISNMR 2D CH and inspect the structures of the NMR data files using the WINDOWS file manager (WINDOWS Explorer). 

In principle any NMR data file may be transferred and stored on your PC hard disk in its original format (UXNMR/XWINNMR, DISNMR). Alternatively the NMR data file may have already been converted into the WINNMR format on the remote computer before being copied to your PC. The most usual way, however, i.s to import the file in it.s original format and to convert it into the WINNMR format prior to using ID WIN-NMR or 2D WIN-NMR. 

For any ID or 2D DISNMR format file stored on a remote computer the transfer via NFS, its conversion to WINNMR format and its storage on the hard disk of your PC may be achieved in a number of ways. Files may be converted automatically with the minimum of user participation or in a stepwise interactive manner. The transfer and conversion procedures are different for 1D and 2D data files. 

In the subsequent Check its the transfer and conversion of ID and 2D NMR data files in the DISNMR format is demonstrated. The converted data files will be stored and will be at your disposal for later processing in chapter 5. 

Again assume that your CD-ROM disk E is a NFS mounted remote disk. Start the 1D WIN-NMR program and from the File pull-down menu choose the Open option to read in a 1D NMR data file in the DISNMR format. The Open File dialog box appears on the screen. Select the CD-ROM directory E NMRDATA FORMAT DISNMR 1D H, mark the DISNMR file DIS HDIS.001 by clicking on it and start the data conversion process by clicking the OK... 

The corresponding 2D data file in the WINNMR format has been stored as D NMRDATA FORMAT DISNMR 2D HH HHDIS 001001.SER. Check this with 2D WIN-NMR or with your WINDOWS file manager (WINDOWS Explorer). To start this file manager from within 2D WIN-NMR select File Manager in the File pull-down menu. The original DISNMR format 2D file, stored in the D NMRDATA FORMAT DISNMR 2D HH directory is not visible from within 2D WIN-NMR. 

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. 

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