MBOB for Bruker

Download package:

Content of MBOB package

Programs tested on:

Installation on SGI Workstations:

Content of installation package: mbob_b1.tar.gz, mbob_install, MBOB_README

1. Save the mbob.tar.gz file at a location with write permission for the user who is carrying out the installation.
2. Unpack the file with the commands: gunzip mbob.tar.gz and tar -xvf mbob.tar
3. Run the mbob_install script, answer all questions.
4. Installation is completed successfully when the installation script runs without any error. The installation files can be removed after successful installation.
5. Compile AU programs within XWinNMR prompt with cpluser *mbob

Installation on Windows NT:

1. Save the file on a disk that is accessible from the computer that runs the spectrometer.
2. Login as user with write permission in the \Bruker\Xwin-nmr directory.
3. Execute the mbob_b1.exe file.
4. Press the "Browse" button and choose the \Bruker\Xwin-nmr directory in the "unzip to folder" window.
5. Compile AU programs within XWinNMR prompt with cpluser *mbob

Performing Experiments:

1. If no previous MBOB dataset is available, the parameters of a conventional HMBC can be used to start with.
2. Set the pulse sequence of choice in eda
3. Adjust the acquisition parameters according to the comments in the pulse sequence (the delays d21-d29 will be evaluated when using the automation AU program au_mbob. The number of non-zero values determine the number of subspectra to be added in absolute-value mode. In the interactive mode using the mbob AU program, these values are ignored.
4. To start the experiment use the interactive mbob AU program or the au_mbob AU acquisition program (automation setup see below)
5. For processing run the proc_mbob AU program. This will perform the complete dataset editing, sorting, processing, and combination automatically. The edited one-bond correlation and multiple-bond correlation spectra will be plotted. Notice that a zero-order phase correction in the F1 dimension of 90 degrees is required (F1: PH_mod: pk, PHC0: 90), to obtain absorption line shape in this dimension.
   • The multiple-bond correlation spectrum is stored under the first expno and procno 100
   • The one-bond correlation spectrum is stored under the first expno and procno 200.

Automation:

1. Save an MBOB parameter set with AUNM=au_mbob and AUNMP=proc_mbob and appropriate values for d21-d29.
2. Create a composite experiment within the setup menu of ICONNMR and make it available for all users.

Notes:

• When running MBOB in automation, the experimental time is calculated wrong. The real experimental time is (Displayed_Value×4×Number_of_Delays).
• Consecutive experimental numbers (expno) according to the number of broadband delays will be used. I.e., If the MBOB-experiment is set up on experiment number 10, then expnos 10, 11, 12 and 13 will be used (with four different delays). IconNMR will not know this in advance and will propose expno 11 for the next experiment. You have to manually change this to 14 (or 20, 100 or whatever as long it is not in the range 11-13...).
• The MBOB-sequence has been tested under XWinNMR 3.5. However, some minor changes in the proc_mbob AU-program is necessary due to new plotting routines. Download the new proc_mbob to the AU-directory and the layout-file for XWinPLOT (MBOB.xwp) to the directory $XWINMRHOME/plot/layout.