J-HMBC and XLOC for Bruker

Download package:

Content of J-HMBC / XLOC package

Programs tested on:

Installation on SGI Workstations:

Content of installation package: gjhmbc_b1.tar.gz, gjhmbc_install, GJHMBC_README

1. Save the gjhmbc.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 gjhmbc.tar.gz and tar -xvf gjhmbc.tar
3. Run the gjhmbc_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 *gjhmbc *bbxloc

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 gjhmbc_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 *gjhmbc *bbxloc

Performing Experiments:

1. If no previous GJHMBC / XLOC 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_jhmbc. The number of non-zero values determine the number of subspectra to be added in absolute-value mode. In the interactive mode using the bbxloc AU program, these values are ignored.
4. • To start a XLOC experiment use the interactive bbxloc AU program or the au_bbxloc AU acquisition program (automation setup see below).
   • GJHMBC can be with zg
5. For processing run the proc_gjhmbc/ proc_bbxloc AU program. This will perform the complete processing, and combination for Broadband XLOC automatically. 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.

Automation:

The setup is similar to other SW optimized experiments.

1. Save an parameter set with AUNM=au_getlinv and AUNMP=proc_gjhmbc for GJHMBC
2. Save an parameter set with AUNM=au_bbxloc and AUNMP=proc_bbxloc and appropriate values for d21-d29 for BB XLOC.
3. Create a composite experiment within the setup menu of ICONNMR and make it available for all users.

Notes:

• When running BBXLOC in automation, the experimental time is calculated wrong. The real experimental time is (Displayed_Value×Number_of_Delays).
• Consecutive experimental numbers (expno) according to the number of broadband delays will be used. I.e., If the BBXLOC-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...).