S³CT

Software for Bruker

Download package:

Package content:

• Pulse Program:
  • s3ct_1jhet (AVANCE Version for use with XWinNMR 2.6)
• AU-program:
  • proc_s3ct (AU S³CT processing program to be used in automation or in foreground)
• Shell Scripts:
  • s3ct_install (script for installation of S³CT_1J package components)

Installation:

For installation the compressed archive s3ct_1j_bpack.tar.gz containing the source codes of all components is required. The installation is executed for all users on the system.

Content of installation package: s3ct_1j.tar, s3ct_install, S3CT_README

Installation on SGI

1. Save the s3ct_1j_bpack.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 s3ct_1j_bpack.tar.gz and tar -xvf s3ct_1j_bpack.tar
3. Run the s3ct_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 with cpluser *s3ct

Installation on Windows NT

1. Save the file on a disk that is accessible from the computer that runs the spectrometer.
2. Log in as user with write permission in the \Bruker\Xwin-nmr directory.
3. Execute the s3ct_1j_bpack.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 with cpluser *s3ct .

Performing experiments:

If no previous S³CT data set is available, the parameters of a conventional HSQC can be used to start with.

1. Set the pulse sequence s3ct_1jhet in eda
2. Adjust the acquisition parameters according to the comments in the pulse sequence. Notice that td1 is 2*number of FIDs for each subspectrum, Hz/pt is calculated wrong in eda window.
3. The selective water pulse can be generated using XWinNMR "Shape Tool"
4. Start the experiment (rga, zg). In automation the Bruker AU routine au_getlinv can be used. If water presaturation is required, change the zg to zgpr in au_getlinv
5. For processing run the proc_s3ct AU program. This will perform the complete data set editing, processing, and plot. The resulting subspectra are saved in the two following EXPNOs:
   • EXPNO + 1: left multiplet component;
   • EXPNO + 2: right multiplet component.
6. proc_s3ct can be used in automation. Set AUNMP to proc_s3ct.
7. It is only necessary to run the proc_s3ct AU program once on the raw data. All further processing (phase correction, apodisation, linear prediction etc.) can be performed on the resulting subspectra. proc_s3ct does not change the raw data

Program tested on: