WIN-NMR format

Import/Export of NMR data via local networks and conversion of the original data format to the WIN-NMR format... 

This button works in the same way as the Proc, Para... button and allows the selection of the plot parameters to be included in the plot. These parameters are stored in a. PLT file and is the file referred to when the spectral comparison mode is selected in the Plot Limits group box using the File Comp. X and File Comp. Y check boxes. Allows you to select all the parameters stored in a. DIS file. This file is created during the conversion of Aspect 3000 files (DISNMR and DISMSL files) into the WIN-NMR format. 

Load the C FID of glucose C DEM01D DAT ASP3000 CDIS 001001. FID originally acquired in the DISNMR format, but converted into the WIN-NMR format in chapter 2.7.2.2, and process it to obtain the best spectral quality. 

Each NMR-SIM simulation creates a number of different files in a single subdirectory. The number and format of these files are similar to those obtained when converting experimental data from a BRUKER spectrometer into WIN-NMR format. Table 1.2 lists some of the file extensions used by WIN-NMR. For copyright protection the data sets created by NMR-SIM are encoded and can only be processed by the teaching version of the ID WIN-NMR or 2D WIN-NMR processing software. 

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 WIN-NMR and 2D WIN-NMR use the WIN-NMR data format. With the exception of the NMR data stored in the directory D NMRDATA FORMAT, all other NMR data stored in the directories D NMRDATA GLUCOSE and D NMRDATA OLIGOSAC supplied on CD-ROM is in the WINNMR format. 

When NMR data is converted into the WINNMR format it is converted into a number of files stored in a directory called . For ID- and 2D WIN-NMR, the directory has the following structure ... 

Start the 1D WIN-NMR program by clicking on the corresponding icon. From the File pull-down menu choose the Open option and select in the dialog box the directory D NMRDATA FORMAT XWINNMR 1D H HUX. Check the UNIX symbol UX (in red) in front of the filenames in the selected subdirectory. Do not click on any of the data files in this moment, but use the Cancel key to leave this dialog box. 

In many cases the NMR fascilities in universities and industry are equipped with spectrometers manufactured by companies other than Bruker/Spectrospin. The NMR data from Varian (Gemini and Unity), JEOL (Alpha, GX, EX and Lambda) and GE spectrometers may also be processed by ID WIN-NMR and 2D WIN-NMR provided that the data is first converted into WIN-NMR data format. The data should be transferred to a PC, preferably via an internal network, and then the appropriate routine in the GETFILE module is used for the conversion. To use this conversion tools a copy protection dongle (WIBU-key) - not delivered with this education package - must be installed on your PC. If you plan to install this option, please refer to the instructions given in the GETFILE manual [2.3] and contact your Bruker/Spectrospin representative. 

If you have installed MAPI (mail application interface) software on your PC, you may exploit the MS-WINDOWS mailslot-function to e-mail NMR data directly to and from your PC. The full version of ID-WIN-NMR allows you to export/irnport FlDs, spectra, tables, text-files, relaxation data and metafiles to/from other users of (the full version of) ID WIN-NMR. Both JCAMP-DX5 and Bruker specific binary format are supported. Compared to the procedure outlined in section 2.6.5 this is an even more convenient way for exporting/importing NMR data via Internet. For further details refer to the ID WIN-NMR manual [2.1] or contact your Bruker/Spectrospin representative. 

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. 

GETFILE is started with the File Transfer command in both ID WIN-NMR and 2D WIN-NMR. For a transfer using FTP - the most common transfer protocol - the local and remote FTP must first be set up using the items in the FTP pull-down menu. After defining the file to be copied, a number of additional parameters must be set such as the type of data, the format (UXNMR/XWINNMR or WIN-NMR) to be used for the stored data and the destination directory. When all the appropriate parameters have been set, the transfer is initialised with the Get NMR-Files. .. command. 

For automatic data transfer and data conversion choose the Open option from the File pull-down menu in either ID WIN-NMR or 2D WIN-NMR in exactly the same way as for data files already stored on your PC hard disk. Open directly transfers and automatically converts (UXNMR/XWINNMR-data) ID or 2D data sets and shows the NMR data in the corresponding WIN-NMR application window for immediate processing. The processed data will not automatically be stored in the WINNMR format. 

For ID data files three possibilities using the Open, Filecopy Convert or File Transfer ID WIN-NMR commands are available and the procedures are the same as described above for UNIX format NMR data files. 

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... 

Exit the GETFILE module, go back to the 1D WIN-NMR program and check the new entry in the WINNMR format in the corresponding directory. There should now be a FID file W CDIS 001001.FID. This converted data will be processed in chapter 5.3.2. 

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. 

With the Paste command any contents (ASCII format, bitmap, metafile) from the clipboard may be copied into one of the 2D WIN-NMR windows. 

WIN-NMR and 2D WIN-NMR or by another processing software package after file conversion from the BRUKER format. It is convenience to have the icons for each program of the teaching software displayed on the main Windows desktop for fast access. Check it L2.1.2 describes the procedure for setting up these shortcuts and gives the recommended icon names which will also be used in the later Check its. 

In all the books in the series Spectroscopic Techniques An Interactive Course the emphasis is on the interactive method of learning and this volume follows the same approach. The remaining chapters in this book all have a similar format, a short written introduction and number of Check its for the reader to complete. Before each Check it is a short introduction which may include the discussion of new concepts or the advantage or disadvantage of a particular pulse sequence etc. The Check its are then used to illustrate the points being discussed either by displaying the processed data in ID WIN-NMR or 2D WIN-NMR or in the case of the Bloch simulator in a spherical or other display modes. 

In keeping with the overall philosophy of Spectroscopic Techniques An Interactive Course the reader is encouraged by a series of Check its to become familiar with the software tools NMR-SIM, ID WIN-NMR and 2D WIN-NMR and to try their own simulations. To assist the reader the character format used is the same as used in the other books in this series ... 

Table 22.1 lists three examples of cyclic alkenyl carbenium ions that live long enough in zeolites to be detected by NMR [6]. Obviously, alkoxide formation is not favored and the proton affinities of their parent hydrocarbon compounds are so large that they win the competition with the zeolite framework for the proton. 

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