JmnSoft

Software by Jean-Marc Nuzillard

Presentation

This page gives access to computer code and documents I wrote or are still under development. For a practical reason they are accessed through the LSD software home directory.

Table of contents

• NMR Software
• NMR Teaching (in French)
• Blind Source Separation
• Organic Chemistry
• Chromatography
• GNU/Linux

NMR Software

• The LSD software for automatic structure elucidation of small organic molecules from 2D NMR data.
• The AUJ automatic NMR scalar coupling measurement method.
• The ALPESTRE archive allows to process 2D J-resolved NMR data sets (Bruker only) to yield pure absorbtion shaped peaks. Here is the ALPESTRE documentation
• The GASP archive allows to generate and test GASP pulses for single or multiple solvent suppression in NMR. Here is the GASP documentation
• Simple 1-spin NMR simulations (rotations only, no relaxation) can be carried out by means of the Simu1 Library. Here is the libsimu1 documentation.
• The Simu1b Library is an extention of the Simu1 Library. Here is the libsimu1b documentation.
• NSSS is a N-Spin System Simulator for NMR. Here is the NSSS documentation. C language source codes dept.c and abc1d.c provide a tutorial for the use of the NSSS API.
• My book contains “Grapefruit Plots” that were drawn by means of the libgfp library. Here is the libgfp documentation and the Gfp Library itself.
• I am a user of the Gifa NMR data processing package, version 4.4. I use it under the Linux operating system. My Gifa web page gives hints for installation and provides an access to locally developped Gifa macro-commands and related software.
• The Bisel program allows to predict the amount of antiphase magnetization that is created by a pair of biselective refocusing pulses that are embedded in a DPFGSE experiment. The calculation is performed on an AX spin system.

TOP

NMR teaching (in French)

• I am writing a book about NMR Basics. If you are interested in, please take some time to read the foreword (page iii) first.
• I wrote a short introduction to NMR principles (6 pages) an to the Cartesian operator product formalism (6 pages).
• I propose here two documents on 2D NMR spectra interpretation, one about a peptide, a terpene and alkaloid and another one about sucrose and a complexe glycoconjugate. Please feel free to download the archived sucrose spectra and assignments.
• For the 2008 edition of the GERM meeting, I wrote exercices (and their solutions), that deal with the basics of NMR, including the manipulation of the cartesian operator product formalism.
• Some of these documents are also available through the Webcampus site of the University of Reims.

Blind source separation

• I did some research work on Blind Source Separation, a topic of very general importance in many fields of science.

Organic Chemistry

• I wrote a computer program named Quiral, to propose retrosynthetic schemes of chiral molecules from simple sugars. Quiral was written after a suggestion by Pr. Arnaud Haudrechy.

Chromatography

• I have developed a software named CpcSim for the simulation of chromatographic processes in Centrifugal Partition Chromatography (full code, documentation in progress). CpcSim was written after a suggestion by Dr. Jean-Hugues Renault.

GNU/Linux

• I am a user of the GNU/Linux operating system. I wrote installation notes, with the hope they will be useful to someone.
• LVM is a Virtual Machine for Logical expressions that was written to find sub-structures inside of LSD-generated molecular structures.

Jean-Marc Nuzillard
jm.nuzillard@univ-reims.fr