Nuclear and Electron Magnetic Resonance Spectroscopy and Imaging

Compilation of
Educational NMR Software
(version 1.7.1)

Peter Lundberg
Magnetic Resonance unit, Dept of Diagnostic Radiology, Linkoping University Hospital, S-581 85 Linkoping, Sweden.

(Previous address: Dept of Physical Chemistry, University of Umea, S-901 87 Umea, Sweden)

Preferred email address: PeterL@mr.us.lio.se (alternative address: Peter.Lundberg@chem.umu.se)

Updates 941113-950305-950503-950511-950913-951129-960110-960129-960611-960815-960904-970127-970525-970916

* Sections

  1. Foreword.
  2. Introduction to NMR. (Physical and instrumental principles, simulating spectrometers, etc.)
  3. Simulation of NMR spectra. (Simulating NMR spectra from typically 5-9 J-coupled spins.)
  4. Spin simulation. (Simulating pulse experiments by vectors, density matrices, or product operators.)
  5. Processing and analysing data, etc. (Processing and display programs for NMR data. Some include advanced functions for 1D to 4D analysis.)
  6. Shift predictions. (For predicting the C13 or H1 chemical shifts of various compunds.)
  7. Databases. (Collections of spectra or tables of chemical shifts.)
  8. Imaging. (Programs for teaching imaging methods, and imaging processing packages.)
  9. Electron Spin Resonance. (For simulation and processing of ESR spectra.)
  10. Other things. (X-windows, utility programs, NMR related internet sites, multimedia, literature, etc.)

* Foreword

The following is a short summary of free, cheap, and commercial mainly educational NMR and ESR software suitable for simulating spectrometers and spectra, processing NMR data, and illustrating various concepts. If you find any mistakes (spelling, facts, etc), or if you have any additional suggestions, please send me a message! Prices may be out of date. Programs are placed under the most appropriate heading only.

If there are other programs that you think should also be on the list, send me a note and I will update this list at some stage. Please use the following format for the entry:

"Title.
Description (2-5 lines).
For which computer?
Where to get the program (full version or demo), price (for different categories), ftp-sites, email addresses etc.
The name of the author(s) and email address(es).
Literature reference if available."

Feel free to put the compilation wherever you wish...

I was surprised by the overwhelming interest in version 1.0 (and I had anticipated about 10-15 requests...). Thanks to the following people for information or programs: HM Bell, H Reich, P Schatz, R Spiske, G Haegele, S Chimichi, B Sykes, R Boyko, G Otting, J Waugh, G Wider, H Egli, U Seimet, B Kanal, J Jaroszewski, E Haapaniemi, and many others. I would also like to express my thanks to some people who spent precious time making it available on the WorldWideWeb (G Barlow, D Grindrod, R Hu, U Guenther, H van Well, M Kroeker, C Anklin, B Daunch, M Buszko, P Sgarbi, U Behrens, and others), and to Doug Morris for some http editing.

Here are a few internet sites where you probably can find a fresh copy of this list:

http://www.chem.umu.se/divisions/fk
ftp://alchemy.chem.umu.se/pub/incoming/
http://www.york.ac.uk/depts/chem/nmr/edusoft.html
http://tutor.oc.chemie.th-darmstadt.de/nmrsoft.html
ftp://ftp.bruker.de/pub/nmr/processing/
http://www.NMR.EMBL-Heidelberg.DE/NMR/PUBSoftware.html
ftp://tesla.york.ac.uk/pub/edusoft
http://atlas.chemistry.uakron.edu:8080/cdept.docs/MAGNET/swarenmr.html
http://bmrl.med.uiuc.edu:8080/edusoft.html
http://titan.uni-duisburg.de/PC/NMR/Software/EduNMR-0.html

Just my 2 oere.

Peter Lundberg

* 1. Introduction to NMR

1.1 Basics of NMR Spectroscopy

An animated NMR text book with 14 sections on: the units of NMR, math of NMR, NMR & spin, spins in a B field, pulse sequences, Fourier transforms, chemical shift, spin-spin coupling, instrumentation, 1D spectra, sensitivity, 2D, solid state, and references. Text and graphics appear simultaneously on the computer screen. Random or sequential access to all the information. Dynamic aspects of NMR are animated.

For PC (DOS), 3 Mbyte HD space, VGA monitor or better.

Available ($125 in 1995) from MRILAB Software, Center for Imaging Science, Rochester Institute of Technology, Rochester, NY 14623-5604 USA. Phone: 1-716-475-2904, fax: 1-716-475-5988, email: jphsch@rit.edu.

By J Hornak.

Reference: RM Agostinelli, DS Browne, PE Ellsworth IV, WA Weigert, JP Hornak, "Teaching Magnetic Resonance Using Computer Animation", The Forth Chemical Congress of North America, and The 202nd ACS National Meeting, Aug 25-30, 1991, New York, NY, Abstract CHED 123.

1.2 FTNMR Simulation

A simulation program (FIDWIN) which allows a student to control all the variables of an NMR experiment and systematically observe their effect on the quality of the spectrum. It can also be used it in a lab setting to give students "computer unknowns", i.e. FID files generated by the instructor, that the student was then required to process properly (linebroadening, Fourier transformation, phasing, integration).

For PCs running under Windows.

Program (free) by Dr. Harold M. Bell, Chemistry Dept. Virginia Tech, Blacksburg, VA 24061-0212

(Email: hbell@chemserver.chem.vt.edu) Program available from http://www.chem.vt.edu/chem-dept/hbell/simulation/VTNMR.html

Reference: H.M. Bell, Fourier Transform NMR Simulations, J. Chem. Ed., 70: 996-997, Dec. 1993.

1.3 Attached proton test simulation

A simulation program which allows a student to simulate an APT experiment. The sequence is simulated, the acquisition of data points is shown, and the data can be transformed, phased and the baseline corrected.

For PCs running under Windows.

Program (free) by Dr. Harold M. Bell, Chemistry Dept. Virginia Tech, Blacksburg, VA 24061-0212

(Email: hbell@chemserver.chem.vt.edu) Program available from http://www.chem.vt.edu/chem-dept/hbell/simulation/VTNMR.html

1.4 Homonuclear 2D J-spectroscopy simulation

A simulation program which allows a student to simulate a 2D J experiment. Stacked and contourplots.

For PCs running under Windows.

Program (free) by Dr. Harold M. Bell, Chemistry Dept. Virginia Tech, Blacksburg, VA 24061-0212

(Email: hbell@chemserver.chem.vt.edu) Program available from http://www.chem.vt.edu/chem-dept/hbell/simulation/VTNMR.html

1.5 2D-X,H Corr-spectroscopy simulation

A simulation program which allows a student to simulate a hetcorr X,H 2D experiment. FIDs are generated and then transformed. Stacked and contourplots available.

For PCs running under Windows.

Program (free) by Dr. Harold M. Bell, Chemistry Dept. Virginia Tech, Blacksburg, VA 24061-0212

(Email: hbell@chemserver.chem.vt.edu) Program available from http://www.chem.vt.edu/chem-dept/hbell/simulation/VTNMR.html

1.6 Unknown maker

A program for the generation of unknown data sets (frequencies, noise, relaxation times).

For PCs running under Windows.

Program (free) by Dr. Harold M. Bell, Chemistry Dept. Virginia Tech, Blacksburg, VA 24061-0212

(Email: hbell@chemserver.chem.vt.edu) Program available from http://www.chem.vt.edu/chem-dept/hbell/simulation/VTNMR.html

1.7 FTNMR analysis of unknowns

A program for the analysis of unknown data sets generated by the program "Unknown maker".

For PCs running under Windows.

Program (free) by Dr. Harold M. Bell, Chemistry Dept. Virginia Tech, Blacksburg, VA 24061-0212

(Email: hbell@chemserver.chem.vt.edu) Program available from http://www.chem.vt.edu/chem-dept/hbell/simulation/VTNMR.html

1.8 NMR Spectroscopy

"Problem solving in NMR spectroscopy" is a program for PC which simulates spectra (number of scans, field, decoupling, integration, noise, 1st to 2nd order spectra).

For PCs.

From Biosoft, PO Box 10938, Ferguson, MO 63135, USA (Fax US: (314) 524-8129, UK: +44-0-223-312873). email: ab47@cityscape.co.uk

Commercial ($299), by SJ Moss and MS Beevers.

1.9 BLSA

The BLSA programs are simulating the Bloch equations using the recently published analytical solutions (Morris and Chilvers, JMRa, 107: 236-238 (1994)). There are several versions of BLSA, some can be used as screen savers.

For PCs.

Free program from the Stargate BBS (Phone: in US (214) 578-7618).

By Don Woessner, dwoess@mednet.swmed.edu. Also available from the http://bmrl.med.uiuc.edu:8080/software/pcsoft.html

1.10 SAM

SAM (Shimming Ain't Magic) is a program for simulating shimming, and how the shim parameters are correlated to the line shape.

It is for Macintosh and PCs (DOS or Windows).

Commercial program from Acorn NMR, Fremont, California. Demo versions available by ftp from ftp://ftp.acornnmr.com www address is http://www.acornnmr.com/

1.11 NMR simulator

NMR (and IR) spectrometer simulators (i.e., not spin simulation) are available in both DOS and Mac versions. The NMR simulator models the Varian EM360 (and the IR the PE1310) on screen.

Macintosh and PCs.

Commercial program ($95 for simulator, and $250 for 300 additional sample spectra) from Falcon Software, Inc., P.O. Box 200, Wentworth NH 03282, USA. Phone 1-603-764-5788, Fax 1-603-764-9051 (http://www.ultranet.com/falconweb; email: falconInfo@falconSoftware.com).

By Paul Schatz.

1.12 OrganicX/OrgChemX

A collection of tutorials and problems in organic chemistry that contains sections on nomenclature, reactions and spectroscopy. It contains a 1H simulator for up to 7 spins, and a number of spectra where the student must choose the corresponding compound from a list of four formulae.

For PCs.

Available (demo) from: http://www3.ns.sympatico.ca. Old address is ftp://ftp.sfu.ca/pub/chem/chemcai. Shareware, a single copy of the stand-alone version (OrganicX) is $US10. Institutional license for the network version (OrgChemX), costs $CDN300.

970911

1.13 Virtual NMR spectrometer

A simulation that generates realistic data based on the `acquisition' parameters (pulse width, receiver gain, spectral width, spectral offset, data size, number of scans).

For PCs and Macs (?).

Commercial program from Acorn NMR.

Demo versions available by ftp from:
ftp://ftp.acornnmr.com, www address is http://www.acornnmr.com/

1.14 NMR concepts with MathCad

MathCad documents demonstrating NMR concepts. Introduction to NMR, quadrature detection, phase cycling, apodization.

For MathCad (PCs). Viewer available.

Free programs from http://science.widener.edu/svb/nmr/nmr.html

By Scott Van Bramer ( svanbram@science.widener.edu).

970525

1.15 Fourier transform with MathCad

MathCad documents showing how the Fourier transform is used in NMR spectroscopy. Introduction, two signals, real and imaginary spectra, and decaying signal.

For MathCad (PCs).

Free programs from http://science.widener.edu/svb/nmr/nmr.html

By Scott Van Bramer ( svanbram@science.widener.edu).

970525

1.16 The Sound of NMR

A Mathematica notebook for simulating the sounds of FIDs. A set of FIDs for different offset frequencies, different T2 values, and mixtures of signals are included. These can be modified for other parameters.

For the program Mathematica. Original notebook for Macintosh, but will in principle run on any platform with Mathematica.

Free program from ftp://alchemy.chem.umu.se/pub/chemistry, or the author.

By Peter Lundberg (peterl@chem.umu.se).

1.17 Sweet J

A desktop graphical calculator for the Karplus and Karplus-Altona equations. View how the vicinal coupling constant changes with Karplus (torsion) angle, electronegativity of the substituents and the absolute configuration at chiral centers.

For Macintosh.

Available from http://qobrue.usc.es/jsgroup/swan, or from www: http://cacao.issecc.fi.cnr.it

By G Balacco.

Reference: Balacco, G. Sweet J. J Chem Inf Comput Sci (1996) 36:885-887.

970525

1.18 Proton NMR Basics

A multimedia presentation of the basics of NMR spectroscopy. On CD-ROM with QuickTime movies and animation. Four sections: Introduction (What is the use of NMR?); The instrument room (demo of a spectrometer); The classroom (analyzing simple spectra); Laboratory (spectra of complex molecules)

CD-ROM for Macintosh and PCs.

Available ($60) from JCESOFT at http:// jchemed.chem.wisc.edu/JCESoft

By CS Judd, JD Morrisett, MV Chari, JL Browning.

960815

1.19 NMR meets Musicians

Article and some data on how to tap FIDs and to listen to them. Includes some songs played on a spectrometer.

For www access.

Available from two sites (www: http://www.organik.uni-erlangen.de/research/NMR/music.html (Germany); http://paul.chem.uga.edu/www.wbauer/music.html (US)).

By W Baldi (email: bauer@organik.uni-erlangen.de)

970525

1.20 A Spectrum of Spectra

"A spectrum of spectra" and "A spectrum of spectral problems" are collections of NMR spectra and problems. The former includes 1H, 13C NMR and IR spectra of 164 organic compounds. The latter a total of 200 problems with 1H NMR, 13C NMR MW, MS and IR spectra. NMR data is from a 200 MHz spectrometer. Spectra were scanned and saved as graphics files.

For Mac and PC (requires CD-ROM).

Commercial ($200 each, 1997). From Sunbelt R&T Inc, 1946 S 74 E Av, Tulsa, OK 74112-7716, USA (Email: chem_rat@centrum.utulsa.edu).

970525

1.21 Collection of NMR spectra

Three collections of NMR data: Interpreted 1H and 13C NMR spectra (various experiments and compounds), spectra of known compunds (1H, 13C etc), spectra of unknown compounds (1H and 13C NMR).

GIF files for any computer.

Free from http://science.widener.edu/svb/nmr/nmr.html

By Scott Van Bramer ( svanbram@science.widener.edu).

970525

* 2. Simulation of NMR spectra

2.1 WINDNMR

A PC program for "live" simulations of several common spin-coupling patterns (AB, AB2, ABX, ABC, AA'BB'), in which a single parameter (e.g. JAX) can be continuously varied, while the spectrum is instantaneously displayed on the screen, giving a "movie" effect. The program also allowes simulation of chemical exchange (2-spin, 3-spin and 4-spin dynamic NMR). It will read in spectra produced by the PCNMR and allow line shape simulation (exchange between two, three or four sites) and comparison with experimental spectra. Windows Helpfile included.

For PCs (Windows).

DNMR is available ($50) from JCE Software in 1996 (Volume 3 D, No. 2). Email: jcesoft@macc.wisc.edu

By Hans Reich, email hjreich@facstaff.wisc.edu.

960611

2.2 Proton NMR Simulator

A program for simulating proton NMR spectra on a Mac. Draw the structure on screen and the spectrum will be displayed at 60-360 MHz. Clicking on a hydrogen in the molecular structure indicates the multiplet generated by that hydrogen, and clicking on any peak in the spectrum highlights the corresponding hydrogen in the molecular structure drawing. Very easy to use.

For Macintosh.

Available ($50) from JCE Software (Kersey Black, Proton NMR Spectrum Simulator, JCE Software, 1990 , Volume IIc, No. 1). Email: JCESOFT@MACC.WISC.EDU

By Kersey Black.

2.3 Raccoon

Program for simulation of spectra at different field strengths ("Really Awesome Computer Calculation Of Observed Nmr spectra"). Up to 7 spins, plus additional singlets, and optional noise, integration, printing on most printers, etc (in the updated version). Easy to use.

For PCs (DOS)

Available from project Seraphim (the old 1984 version), at $20 (disk PC4101) with a few more programs. Email: JCESOFT@MACC.WISC.EDU. Free program Raccoon II (the new Version 2.1, 1993) from Hans Reich (email: REICH@chem.wisc.edu).

By Paul Schatz, and Hans Reich.

2.4 DSYMPC

A NMR-Simulation program for up to 8 single spins. Scalar and dipolar couplings. Exploits molecular symmetry and can combine several partial spectra to simulate larger spin systems. Possible to force the system to 1st order (X-approximation using `iso-values').

Running on PCs under DOS.

By ftp from: ftp://ftp.uni-duesseldorf.de/pub/msdos/chemie.
(filenames: dsympc.zip (program); dsympc.manual.hp_deskjet.zip (manual for HP Deskjet); dsympc.manual.postscript.zip (manual for PS)). Email: daisy@clio.rz.uni-duesseldorf.de

Free DOS program, by G Haegele and R Spiske. (Windows version called Win-Daisy is commercial, and is sold by Bruker.) Email: daisy@clio.rz.uni-duesseldorf.de (Robert Spiske, G Haegele).

Reference: G Haegele et al., "NMR simulation and iteration tools for PCs", Phosphorus, Sulfur and Silicon, (1993) 77: 262-

More NMR programs from U of Düsseldorf

Several NMR programs for simulating NMR spectra are available from the NMR group at the University of Duesseldorf:

For PCs.

2.5 DCYM-PC

Like DSYM-PC (see above) but it can use composite particles.

2.6 MiniLa

A Laocoon NMR Simulator (no iteration) with detailed output for teaching NMR. Output consists of wave functions, eigenvalues, eigenvectors frequencies and intensities.

2.7 LAO

A program that helps with Laocoon 5 iterations. Single spins and composite particles. The input dialogues are similar to those in DSYM-PC. If the spectra are available in JCAMP-DX format, then `graphical' line assignments are possible.

2.8 NMR-FILM

A program for simulating NMR sequences. In a graphical display you have the parameter information in the upper part of the screen and the corresponding spectra on the lower part of it. You can select up to 7 parameters to be stepped through in an automatic loop. So it is possible to lwatch the effect of a coupling changing from e.g. 2 Hz to 15 Hz in steps of 1 Hz.

2.9 NMDR

A program for simulating double resonance experiments based on SOTON DR. Define a spin system and a perturbation frequency/intensity and see the effect on the next plot. Dual display of the normal and the double resonance spectra is possible.

2.10 SpinA-AT

A program to support spin analysis with AT computers. You define the spin system type ( e.g. ABX) and then you are asked for the spectral frequencies. The program then calculates the nmr parameters using various rules and analytic formulas for the defined system.

2.11 DNMRSIM

This program is a dynamic nmr simulator based on the DNMR3 program (of Stevenson and Binsch). It does simple simulations of dynamic nmr experiments.

2.12 JAHMA

Aromatic ring current calculations.

The above programs are available by ftp (dsympc, dnmr_sim, minila, nmdr, dcym-pc, NMRfilm, LAO) from ftp://ftp.uni-duesseldorf.de/pub/msdos/chemie
or by request (for beta-versions). Email: daisy@clio.rz.uni-duesseldorf.de

The program package `nmrmenu' contains mini-la, dnmr-sim, nmrd-simulator, spin-at, and jahma.

2.13 CALM

For simulating spectra of up to 8 spins (I=1/2). It is possible to assign and iterate experimental spectra. Also a program (CODER7) for changing formats between any two of the following uxnmr, disnmr, winnmr and calm. Another program (SELECT) makes a CALM formatted file out of a selected region of a spectrum (Aspect3000).

For PCs (>=DOS 3.2).

Free program, by ftp from ftp://bloch.cchem.berkeley.edu/pub/nmr/ms-dos. Email address: strel@nmr1.ioc.ac.rustrel@nmr1.ioc.ac.ru (YA Strelenko).

By VN Khlopkov, EV Kireev, AG Shakhatuni, AO Krasavin.

2.14 Calleo NMR

A spectrum simulation program (version 1.0 for Mac) for all naturally occuring isotopes for the first 103 elements. You can select the isotopic abundance etc. 8 spins, dipolar coupling, etc.

For Macintosh.

Distributed by Calleo Scientific Software Publisher, 3951 Braidwood Dr, Fort Collins, Colorado 80524, Ph (970) 482-9745. Price $275-375 . (www: http://members.aol.com/calleo, Email: calleo@aol.com)

By AK Rappe from the Colorado State University, and CJ Casewit of Calleo.

970528

2.15 ANTIOPE

A pulse-sequence/spin-simulation program, for simulating MQ-NMR spectra in up to five-spins and more. You can write a pulse sequence similar to sitting at a spectrometer, enter a spin system with anisotropic parameters, even put in MAS or molecular motions, get powder patterns, etc. 2D experiments, stacked, and contour plots possible. It runs on a PC (with co-processor), enables one to see density matrix elements, form composite operators, etc.

For PCs (DOS).

Free program from John Waugh, Dept. of Chemistry, MIT, Cambridge, MA 02139, USA.

Reference: FS de Bouregas, JS Waugh "ANTIOPE, a program for computer experiments on spin dynamics", JMR (1992) 96:280-289.

2.16 NMR-AB

Program generates AB portion of proton NMR spectrum (PC). Allows change of frequency or coupling constants. Helps student understand AB quartets.

For PCs.

Available from project Seraphim (1986 version), at about $20 (on disk PC4101). Information on http://jchemed.chem.wisc.edu/JCESoft/index.html. Email: jcesoft@macc.wisc.edu.

Program by JE Gurst.

2.17 Gamma

Program language for simulation of NMR experiments, and for writing stand-alone `applications'. A collection of NMR libraries. Also available are compiled versions for selected applications. This includes online spectral simulation of up to 7 spins (I>=1/2). Also possible to do line shape analysis of exchanging spins under different conditions. Solid state spectra included.

For unix workstations (needs C++ compiler). Also runs on a PC under linux, but should also work with djjgcc (which is a C++ compiler under DOS).

By ftp from ftp://hertz.ethz.ch (document is >8 Mbyte). Both binaries and source available.
There is a www-page with info at http://gamma1.magnet.fsu.edu/~gamma

Reference: Smith, Levante, Meier, Ernst JMR A 106, 75-105 (1993).

970525

2.18 DeptEdit

This program prepares edited DEPT NMR spectra (PC) for use in beginning organic chemistry.

For PCs.

Available from project SERAPHIM. Information from http://jchemed.chem.wisc.edu/JCESoft/index.html.

By JE Gurst.

Reference: JE Gurst (1993) "Computer generated edited DEPT NMR spectra.", J Chem Ed, 70:234.

2.19 Two-site

Calculates dynamic NMR spectra (PC) of 2 uncoupled nuclei undergoing exchange using the equations of Gutowsky and Holm. Parameter sets may be written to disk. Version 2.0 has improved user interface and graphics.

For PC.

Available from project SERAPHIM. Info from http://jchemed.chem.wisc.edu/JCESoft/index.html.

Program by RA Newmark.

2.20 Spector NMR Pulse sequences

Simulation program for simulation of pulse sequences giving density matrices, coherence pathways, spectra etc.

For PC (Windows).

Commercial program (SFr 1950, then SFr 200 per year for updates, educational discounts available) available from Dr. Huldrych Egli, Drusbergstrasse 13, CH-8820 Waedenswil, Switzerland. Phone&fax: (41) (1) 780 14 10.

By H Egli, Dow Europe.

2.21 Numasn

Numasn.tar is a spin simulation/iteration package. It consists of three programs: NUMARIT the simulation engine and ASSIGN which is a graphical user interface for NUMARIT which can be used to display simulated spectra, assign transitions to observed lines (similar to PANIC) and produce simulated spectra which can be be used in UXNMR. A program called DOR is now included for the simulation of double resonance experiments (eg spin tickling). Some source is included.

For Bruker X32.

Available from ftp://bloch.cchem.berkeley.edu/pub/nmr/umansim/

By Kirk Marat et al.

2.22 Simpltn

SIMPLTN (SIMulation of PuLse and Two-dimensional NMR) is a spin-simulation program. Simulations of NMR spectra can be performed for most NMR pulse sequences, including both 1-D and 2-D (and higher D) NMR experiments. SIMPLTN can serve as a tool for analyzing experimental data and designing new NMR experiments as well as a learning/teaching tool. `Any size' of spin system possible, but the practical limit may be 6 coupled spins. The output file can be converted into a series of fids which can be imported directly into an NMR data processing program (VNMR, FELIX, UXNMR) for processing and plotting, just like experimental data.

Compiled for Silicon Graphics and Sun. Also source (in C) available for any (unix) system.

Available from ftp://bloch.cchem.berkeley.edu/pub/nmr/simpltn

By Alex D. Bain, McMaster University ( bain@mcmaster.ca).

2.23 NMR Analyzer

Allows the simulation of 1H-NMR spectra of up to 7 spins, but it can also display another 6 non-calculated signals. Includes small modules for the analysis of AB, ABX, AB2 and AA'XX' spin systems using the spectral frequencies. Version 3.0.

For PC's running MS Windows

Available from Infomeister.osc.edu/pub/chemistry/software/MS-WINDOWS.

Jacobo Cruces Colado, University of Santiago de Compostela, Spain. (email: qocruces@usc.es)

2.24 gNMR

Allows the simulation of 1D NMR spectra of molecules or mixtures of molecules (up to 12 spin systems. Many different nuclei, chemical exchange. Fits calculated spectra to experimental. Assignment iteration mode or full-line shape iteration.

For Macintosh and PC (Windows).

Commercial program. Info available from SoftShell at http://www.cherwell.com/cherwell (email: csp@cherwell.com) or http://www.softshell.com (email: info@softshell.com).

960610

2.25 Q-SIM

QSim is a simulator for the QE-Plus/QE-300 nmr instrument. It includes the standard menus and operations, and a group of real FIDs and spectra. There is also a mechanism for including additional spectra that the user collects. It runs on a

For 80386 or better PC (DOS) and can plot to an HP LaserJet III or 4.

Free program from Instrumentation Design Laboratory, University of Kansas, Lawrence, Kansas 66045. Info from: http://www.chem.ukans.edu/anylresc/idl/broch_l2.html

By Kenneth L. Ratzlaff (email: KRatzlaff@Eureka.Chem.UKans.edu).

Reference: "Development of a Fourier Transform NMR Instrument Simulator," J. Chem. Inf. Comput. Sci., 33, 303 (1993).

2.26 Spin NMR

Calculates the (liquid) NMR spectrum of a system of up to 9 spin 1/2 nuclei. The user can enter shifts and couplings interactively or via an input file. Spectrum is displayed on screen and can be output to Epson printer or in HPGL.

For PCs (DOS). (It runs also in a DOS window of Windows 3.1.)

Free program available from http://www.sfu.ca/~gay .

By Ian Gay (email: gay@sfu.ca ).

2.27 Frequint

A PC Windows program that calculates and displays spin-spin coupling patterns for up to 6 different spins (enter chemical shifts and coupling constants). Compounds can be selected from a menu.

For PCs running under Windows 3.1.

Free program from http://www.chem.vt.edu/chem-dept/hbell/simulation/VTNMR.html

By Dr. Harold M. Bell, Chemistry Dept.Virginia Tech, Blacksburg, VA 24061-0212 (Email: hbell@chemserver.chem.vt.edu)

2.28 Beaker

An organic reaction program (rule-based expert system) with 2D structure drawing, which allows reactions with standard reagents (from menu) and simulation of 1H NMR spectra of the product.

For Macintosh and PCs.

Program is about U$25. Information at http://nmr400a.mols.susx.ac.uk/~steven/mac.html. By ftp at ftp://math.amu.edu.pl/pub/chemia/Programy_MAC. Address is Brooks/Cole Publishing Co, 511 Forest Lodge Rd, Pacific Grove, CA 93950, 408-373-0728.

960611

2.29 XSIM

NMR simulation and analysis package (iterative and non-iterative simulation of very large spin systems. Experimental spectra can be imported in UXNMR, DISNMR and DISMSL formats. A spin system editor included, a file browser etc.

For SGI, IBM R6000, HP9000, Sun Sparc.

Free program, by ftp from ftp://pauli.chem.umanitoba.ca/pub/marat. Email address: marat@cc.umanitoba.ca.

By K Marat.

960611

2.30 NMRSim

For simulating 1D and 2D NMR experiments (numerically). Input is a Bruker pulse program and parameters describing the spin-system. Spectra are delivered in the same data format as real spectra (Bruker format). A `Bloch-simulator' is included which allowes the calculation of excitation profiles or composite pulses.

For PCs (Win 3.x, Win 95 and NT)

Commercial. From Bruker (www: http://www.bruker.de; www: http://www.bruker.com; email: software@bruker.com).

950525

2.31 WinFit & WinMAS

For fitting multiple lineshapes to experimental data. Lorentzian, Gaussian, solid-state, etc. These two programs are for analyzing MAS NMR solid state spectra. Tensor main values and line shapes can be calculated and iteratively refined. Experimental spectra can be imported from WinNMR 1D, and results output to the same format.

For PCs (Win 3.x, Win 95 and NT)

Commercial. From Bruker (www: http://www.bruker.de; www: http://www.bruker.com; email: software@bruker.com).

950525

2.32 WinDaisy

Spin simulation for spins >=1/2. Magnetic and chemical equivalence. Each separate spinsystem can have up to 10 magnetically spins in each group (e.g., C(CH3)3 is one group with 9 spins). The total number of spins has no theoretical limit. Iterative refinement references to experimental data and can use any parameter combination even across fragments.

For PCs (Win 3.x, Win 95 and NT).

Commercial. From Bruker (www: http://www.bruker.de; www: http://www.bruker.com; email: software@bruker.com).

950525

2.33 WinDOR

For simulating spin-tickling, off-resonance, and decoupling experiments (relative signs of coupling constants etc).

For PCs (Win 3.x, Win 95 and NT)

Commercial. From Bruker (www: http://www.bruker.de; www: http://www.bruker.com; email: software@bruker.com).

950525

* 3. Spin simulation

3.1 NMR AX homonuclear spin simulation

Graphical NMR simulation program for homonuclear AX spin systems for Mac. Shows a tool for executing pulses (any phase), and delays, the complex density matrix in graphical and numerical form, the macroscopic vectors, etc.

For Macintosh.

Available from Brian Sykes. Email: BDS@polaris.biochem.ualberta.ca.

By R Boyko and B Sykes, Dept of Biochemistry, U of Alberta, Canada.

3.3 Spin System Simulator

Graphical NMR spin system simulation program, or SSS for short, for PC (Windows). Shows a tool for executing pulses (any phase), and delays, the complex density matrix in graphical form, the macroscopic vectors, and the populations. Homo- or heteronuclear experiments or a single spin simulation.

For PCs (Windows).

Available by ftp from: ftp://bloch.cchem.berkeley.edu/pub/nmr/mswin/sss.exe (and sss.ima).

Free program by Eugenio Alvarado.

3.4 PROST

Product operator simulator for two spins. Define conditions (frequencies, coupling constants, nuclei, etc) and enter a pulse sequence. (rotation, couplings, off resonance effects, chemical shift evolution etc available). The program gives a graphical view of the product operators and their development throughout the pulse sequence. Output to text, and HPGL files.

For PCs. Runs under DOS.

Available by ftp from: ftp://ftp.nmrfam.wisc.edu/pub/NMRFAM/pc/

Free program by W.M. Wrestler, et al.

3.5 Product operator Mathematica notebook

A notebook for performing product operator calculations describing pulse sequences. Available commands are pulse (selective or hard), precess, jcouple, etc. Two versions available, the Cartesian for a `vector' description of pulse sequences, and one using a spherical basis set suitable for following coherence order and phase cycling.

The notebooks work on any platform with Mathematica (Mac, PC, etc).

Available from http://w3.biochem.siu.edu/nmrware.html

Free notebook, by J Shriver (Southern Illinois University, Department of chemistry and biochemistry, College of Science, Carbondale, Illinois 62901, USA).

References: J Shriver "Concepts in magnetic resonance" (1992) Concepts Magn Reson, 4:1-33.
J Shriver "NMR product operator calculations in Mathematica" (1991) J Magn Reson, 94: 612-616.

3.6 POMA

A Mathematica Notebook package for simulation - in product operators - of pulse sequences. Commands include delay, pulse, receiver, spin, nucleus, observable. Phase cycling is possible. Useful for both teaching and research.

The notebooks work on any platform with Mathematica (Mac, PC, etc).

By anonymous ftp from ftp://broccoli.mfn.ki.se/pub/POMA/poma.m (IP 130.237.128.65). Alternative www-site: http://bmrl.med.uiuc.edu:8080/software/poma/

Reference: Güntert et al., JMR A 101(1993):103-105. Corrections in JMR A 105(1993):328.

3.7 PENCIL

A visualization package for NMR and NMRI experiments. Shows the evolution of the macroscopic magnetization, and other non observable operators, during various pulse sequences. Finite pulses, shaped pulses, pulse errors, MAS can be used. For one or two spins in a liquid or a solid or a single quadrupolar spin.

For Silicon Graphics computers.

Information and program available via internet (e.g., NCSA Mosaic): http://strange.engr.washington.edu/PENCIL/Pencil_home_page.html

Program by J Callahan.

References: J Callahan et al (1993) "Computer graphics for pulse sequence analysis", Bull Magn Reson, 14:191-196.
J Callahan (1993) "Simulation, optimization and visualization of nuclear magnetic resonance experiments", U of Washington, Seattle, Washington.

3.8 pof

A Mathematica Notebook course in MD-NMR - using product operators.

The notebook work on any platform with Mathematica (Mac, PC, etc).

Available from http://www.nmr.chem.rug.nl/nmr/MDNMR/intro.html

By RM Scheek (scheek@chem.rug.nl)

3.9 Product operators in Maple

A Maple package of procedures that implements the product operator formalism approach for calculation and visualization of the effects of an NMR pulse sequence. For weakly coupled spins (I=1/2). The following parts are available: oneD (calculation of the 1D NMR spectrum of a homonuclear A2MX spin system), cosy.ms (COSY spectrum of a homonuclear AX spin system), jres.ms (J-resolved spectrum for an A2MX spin system, in which X is a heteronucleus and is only coupled to spin M, not A2), and nqf.ms (a few multiple-quantum filtered spectra). The notebook 'pof' is the main program.

The pof notebook collection work on any platform with Maple (Mac, PC, etc).

Available from ftp.maplesoft.on.ca/pub/maple/share/5.3_combined/share/science

By RPF Kanters (kanters@urvax.urich.edu).

970525

* 4. Processing and analysing data, etc

4.1 WinNMR 1D

For processing, analysis, annotation and plotting of 1D NMR data. Window functions, algebra, automation, linear prediction, deconvolution. Not only Bruker file formats.

For PCs (Win 3.x, Win 95 and NT)

Commercial. From Bruker (www: http://www.bruker.de; www: http://www.bruker.com; email: software@bruker.com).

Literature: Bruker Report 141/95, p 10-12.

950525

4.2 WinNMR 2D

For processing, analysis, annotation and plotting of 2D NMR data. In addition to normal processing, also real time scanning through rows and columns, plot preview, etc.

For PCs (Win 3.x, Win 95 and NT)

Commercial. From Bruker (www: http://www.bruker.de; www: http://www.bruker.com; email: software@bruker.com).

950525

4.3 WinXpert

A structure generator that suggests chemical candidate structures from molecular formula and 1H NMR, 13C NMR and/or IR spectra. Spectra can be imported from WinNMR 1D. Candidate structures can be exported to WinSpecEdit for spectrum prediction and registration

For PCs (Win 3.x, Win 95 and NT)

Commercial. From Bruker (www: http://www.bruker.de; www: http://www.bruker.com; email: software@bruker.com).

Literature: Bruker Report 141/95, p 2-5.

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4.4 Aurelia

"AUtomated REsonance LIne Assignment" is an advanced tool for computer aided analysis of 2D/3D/4D NMR data sets as well as the general analysis of mixtures. Aurelia can be used for scanning through 3D spectra in real time and has tools for line shape analysis, image enhancement, and artifact reduction.

For SGI (IRIX 5.2 or newer), also planned for PC (Windows).

Commercial. From Bruker (www: http://www.bruker.de; see also http://www.sgi.com; http://www.bruker.com; email: software@bruker.com).

Literature: Bruker Report 141/95, p 15-16.

J Biomol NMR, 1995, 6: 255-270.

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4.5 Pronto

Pronto 3D2 is a program for analysing multidimensional spectra as well as display of 3D protein structures.

Free. Available for Silicon Graphics (IRIX 4.0.1); Sun SPARC station (SunOS 4.1.1); Sun SPARC station (Solaris 2.4 using gcc version 2.6.3). www: ftp://ftp.nmr.york.ac.uk/pub/pronto3d

. By Mogens Kj¾r, Carlsberg Laboratory, Dept. of Chemistry, Gamle Carlsberg Vej 10,, DK-2500 Valby, Denmark, Email: carlmk@unidhp.uni-c.dk

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4.6 MestRe-C

Processing program (Magnetic Resonance Companion) for NMR data. It can import files (various formats), manipulate the FID (several filter functions), apodize, transform the data, phase correct, baseline correct, integrate, peak pick, etc.

For PCs (Win95).

Free program (www: http://qobrue.usc.es/jsgroup/MestRe-C/MestRe-C.html; ftp: ftp://qobrue.usc.es/nmr/MestRe-C).

By J. Carlos Cobas, Jacobo Cruces and F. Javier Sardina.

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4.7 Azara

A set of programs for processing NMR data.

4.7.1 process

A general program that allows the processing of multi-dimensional NMR data, typically starting with fid's and finishing with spectra. It includes the ability to do Fourier transforms, phasing, baseline correction, linear prediction, maximum entropy, etc.

4.7.2 plot2

Allows contouring and viewing of (2-dimensional) planes from one or more data files, with hardcopy output also available. Also allows (approximate) phasing of (1-dimensional) slices (rows or columns) of the planes.

4.7.3 plot1

Allows processing and viewing of 1-dimensional data, with 'real-time' control over arbitrary parameters. Hardcopy output is also available.

4.7.4 contours

Contours (two-dimensional) planes from multi-dimensional data. The contours are output in a format suitable for use by Per Kraulis' program Ansig.

4.7.5 peak_find

Finds extrema in a spectrum, and optionally allows a simple parabolic fit of the extrema centers.

4.7.6 peak_fit

Fits extrema (magnitude, phase, center and linewidth) in a spectrum using process scripts.

4.7.7 combine

Combines two or more separate data sets, e.g. by adding them together. Only a couple of combining functions are currently defined.

4.7.8 project

Projects multi-dimensional data onto chosen dimensions. It can also be used to permute the ordering of the dimensions of data. In particular, any 2 dimensions of a multi-dimensional data file can be transposed.

4.7.9 extract

Extracts (hyper)planes from multi-dimensional data. Useful for testing process on smaller data sets.

4.7.10 deflate

Compresses data by zeroing all data below a specified level (in absolute value), and then using 'run-length' encoding. Can be used as input to Per Kraulis' program Ansig.

4.7.11 reflate

Uncompresses data compressed using deflate.

4.7.12 slides

Allows multiple Postscript files to be combined into one Postscript file.

4.7.13 unblock

Converts blocked data to unblocked (i.e., sequential) data. This provides a possible route to importing data into other programs.

For Silicon Graphics (source available).

Free, with license (www: http://www.bio.cam.ac.uk/azara/).

By Wayne Boucher.

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4.8 WinKubo &WinDynamics

WinKubo for analyzing dynamic exchange NMR spectra using the Kubo/Sack algorithm for up to 12 exchanging sites. Win-Dynamics complements WinKubo for chemical exchange in coupled spin systems with up to 10 exchanging sites. WinDynamics also use experimental data for iterative refinement.

For PCs (Win 3.x, Win 95 and NT)

Commercial. From Bruker (www: http://www.bruker.de; www: http://www.bruker.com; email: software@bruker.com).

950525

4.9 McConnell equations

A Maple package for solving the McConnell equations describing the rate of change of nuclear spin magnetization of a single nucleus species which is transferred back and forth between two different magnetic environments (A, B) by kinetic processes. It can be used to analyze inversion transfer data for molecular species transported through a cellular membrane.

The notebook work on any platform with Maple (Mac, PC, etc).

Available from ftp.maplesoft.on.ca/pub/maple/share/5.3_combined/share/science (mconnell.ms).

By J Grotendorst, P Jensen, SM Schobert. (j.grotendorst@kfa-juelich.de).

970525

4.10 WIN-NMR

NMR processing software (Macintosh) version 3.0. WYSIWYG interface similar to that of drawing software packages for the Mac.

For Macintosh.

Commercial program, from Bruker (part number is B7990051).

Email: sales@s20.spectrospin.ch (Sales Mailbox)

4.11 PCNMR for Windows

Program for processing 1D NMR data (from Bruker, Varian and Lybrics spectrometers).

For Macintosh and PC (Windows).

Commercial ($250) from project Seraphim (JCE: Software, Special Issue 7). Demo will be/is available. Information (and demos) at: http://jchemed.chem.wisc.edu and http://jchemed.chem.wisc.edu/JCESoft/index.html. Email: jcesoft@macc.wisc.edu

By J Bemis.

Reference: JM Bemis (1994) "PCNMR4Windows", J Chem Ed, 71:558-559

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4.12 NUTS

An NMR processing program (1D and 2D) called NUTS which runs on PCs under Windows. It also includes a 10-spin simulation routine. Comparison between experimental and simulated spectra. It does Simplex optimization to match the real spectrum with the simulated (slow for large systems).

For Macintosh and PCs (Windows 3.1, 95, NT).

Commercial program from Acorn NMR.

Demo versions available by ftp from: ftp://ftp.acornnmr.com www address is http://www.acornnmr.com/. Email: support@acornnmr.com (Acorn NMR Support)

4.13 PERCH

PERCH (PEak reseaRCH) for processing, deconvolution, spectral analysis and simulation. Up to 12 spins based on the Numarit algorithm with several iteration modes like the traditional Laocoon, integral transforms, peak-top-fitting and total-line-shape analysis.

Running under DOS and Windows (PCs).

Demos available from:

http://www.uku.fi/perch.html
ftp://bloch.cchem.berkeley.edu/pub/nmr/mswin/perch*.exe and manual.exe
http://www.york.ac.uk/depts/chem/nmr/NMR_Links.html
ftp://tesla.york.ac.uk/pub/perch
ftp://ftp.funet.fi/pub/sci/chem/nmr

Information from Matthias Niemitz ( niemitz@skanssi.uku.fi)

Commercial (US$400-2000) by R. Laatikainen. Demo available by ftp. Address: Perch Project, Dep. Chemistry, Univ. of Kuopio, P.O. Box 1627, FIN-70211, Kuopio, Finland

4.14 Felix

Hare's NMR processing program Felix can be of use for teaching data processing.

For PCs, workstations, etc.

Commercial program presently available from Molecular Simulations Inc., 9685 Scranton Road, San Diego, CA 92121-3752, USA, Ph: 619-458-9990, Fax: 619-458-0136
(MSI homepage at http://www.msi.com).

960815

4.15 XNMR

A program for processing NMR spectra. Also useful for simulating of exchange broadened spectra for comparison with experimental spectra.

For several platforms (Tested on: Atari TT, UniSoft System V Release 4.0; IBM compatible PC, Linux; IBM RS/6000, AIX 3.2.5; MIPS, RISC/os 4.52; SGI Iris Indigo, IRIX 4.0.5F/IRIX 5.2; Sun 3, SunOS 4.1.1; Sun SparcStation, SunOS 4.1.3/Solaris 2.3). Mainly meant for UNIX/X11/Motif. (Linux is PD and runs on a 386-40 PC, but a 486-40 with 8 Mbyte is better. Plain things will run in 40 Mbyte HD, each application nearly 0,5MB additional, to keep all the sources etc. 210HD suggested min.)

Shareware (DM300). Available by anonymous ftp from: ftp://acp5.chemie.uni-kl.de/pub (131.246.11.123), www: http://acp5.chemie.uni-kl.de/seimet/xnmr_english.html

By Uwe Seimet.

4.16 GEMNMR

A program similar to XNMR but running under Digitals operating system GEM/3 for PC. It also runs on Atari computers.

For PCs, and Atari computers.

Available by anonymous ftp from: ftp://acp5.chemie.uni-kl.de/pub (131.246.11.123).

Shareware by Uwe Seimet.

4.17 RMN

An NMR processing program for various types of NMR 1D and 2D data files.

For Mac (with and without co-processor).

Free program. Available from http://www-chem.mps.ohio-state.edu/RMN/rmn.html
also from ftp://ftp.funet.fi/pub/sci/chem/nmr/RMN.sit.hqx

By Philip Grandinetti (Email: Grandinetti.1@osu.edu)

4.18 Spectra-Calc and Grams/32

A general program for IR, UV, NMR, mainly intended for research. Program for fourier transforms, convolutions, etc. Can be used with transferred spectra. Spectra-Calc (MS-DOS) or GRAMS (Windows). Many different file converters.

For PCs (DOS or Windows).

Commercial, ($1000-1500) from Galactic Industries Inc., 395 Main St., Salem, NH-03079, USA, Fax 1-603-898-6228. (www: http://www.galactic.com; Email: jhd@galactic.com.)

970525

4.19 GIFA

The Gifa program (v 4.06b) is a multi-purpose NMR program. It is designed for the processing, display and analysis of 1D, and multidimensional NMR data-sets (also 3D, maximum entropy, linear prediction, etc). There is no actual limit to the size of the data-set which can be processed. A complete macro language permits to builds sophisticated processing. The Graphic User Interface is fully designable and programmable by the user. There is support for processing files coming from Varian and Bruker (AM, AMX, DMX) spectrometers, as well as more generic formats (ascii format, matlab (tm) files, etc..).

The program currently runs on several UNIX platforms (SGI, HP; also later Sun, and RS6000). The graphics can be displayed on X-Windows terminals. Plots are generated on postscript or HP-GL devices.

Available from (no fee for academic users)
ftp://tome.cbs.univ-montp1.fr/pub/gifa_v4
http://tome.cbs.univ-montp1.fr

By M-A Delsuc, email: mad@tome.cbs.univ-montp1.fr

4.20 MacFID-1D/2D

MacFID is an off-line NMR processing software package (for high powered Macintosh) that converts data from NMR spectrometers and clinical MRI systems into a standard format. The data can be processed, printed or archived. Tecmag has made the 1D version (MacFID-1D) available free. The multi-dimension version (MacFID-2D) allows processing of up to 4D datasets. The program can read the following formats: Bruker, Chemagnetics, GE, Nicolet, Tecmag, Varian(1), Felix, FTNMR, MacNMR, NMRI and NIH Image, Clinical MRI - GE and Siemens.

For Macintosh.

Free (MacFID-1D) and commercial (MacFID-2D) versions available from Tecmag, Inc., 6006 Bellaire Blvd., Houston, TX 77081, Tel: (713) 667-8747, Fax: (713) 667-3180, E-Mail: support@tecmag.com (Paul J Kanyha).

4.21 LISE

LISE (version 2.1) is a modular macrolanguage (Linear Interactive Spectrum Examination) for processing of any kind of spectroscopic data. It is really a collection of programs for spectral display, manipulation and analysis. Includes full source and can be compiled with GnuC to any Unix. Also precompiled versions for Amiga. The UNIX Version does not use a makefile! it uses a script for installing.

For any Unix. Also Amiga computers.

Free program from
ftp://ftp.ifh.de:/pub/unix/local/lise/*
ftp://ftp.wustl.edu/pub/aminet/gfx/misc/lise21.lha (it is 1.1 M)

By Rainer Kowallik, kowallik@ifh.de

4.22 PIXI

Program for 2D process and data display on a PC. Up to 8 different spectra can be loaded into memory and compared.

For PCs.

Available from: http://www.nmrfam.wisc.edu/Software/pixi.html

Free program, by Zsolt Zolnai.

Reference: Zs. Zolnai al., "Drafting Table and Lightbox Software for Multidimensional NMR Spectral Analysis (PIXI). The Personal Computer Workstation." J. Magn. Reson. 88: 511-522 (1990).

4.23 Tefid

Program for 1D NMR processing, and plotting (Postscript output). It will read Omega, QE and GN 1D files.

For unix machines, requires OpenWindows (ver 2). SunOS 4.0.3e or 4.1.2.

Source available by anonymous ftp from
ftp://ftp.netheaven.com/temprano/tefid.tar.Z (use uncompress tefid.tar.Z and tar xvf tefid.tar to expand the files).

Info from Tom Early (early@crd.ge.com).

4.24 SwaN-MR

A Mac program for processing and plotting NMR data (1D to 4D). Conversion from Varian and Bruker files.

For Macintosh (68k and PowerMac).

Requests for the shareware program (send two Mac floppies) to Dr. Giuseppe Balacco, MENARINI s.r.l., Via Sette Santi, 3, I-50131 Firenze, ITALY (fax: 055 56 80 419). The compressed files can also be obtained by ftp from ftp://sfdzuma.usc.es/pub/NMR (IP 193.144.75.69)
Alternative sites are ftp://ftp.unive.it/pub/mac/NMR and http://qobrue.usc.es/jsgroup/swan/swanhome.html

Reference: Balacco, G. SwaN-MR: A Complete and Expansible NMR Software for the Macintosh. J. Chem. Inf. Comput. Sci. 1994, 34, 1235-1241.

960610

4.25 NMRFitter

A Macintosh program (version 3.2) for fitting multiple components to relaxation data (T1 and T2) by Simplex minimization. A text file with two columns is required- tau values and intensities.

For Macintosh (source in Pascal available).

Info from Mark Wellard (RATMAN@vcp.monash.edu.au)

4.26 NMRLoop

NMRLoop is a integrated software package for NMR lineshape analysis. It covers 1D applications such as common NMR lineshapes, DNMR (dynamic NMR) lineshapes,and Quadrupole relaxation broadened lineshape analysis

For PCs.

Commercial program. Demos available by ftp from ftp://bloch.cchem.berkeley.edu/pub/nmr/ms-dos.

By VF Galat ( kapkan@infou.donetsk.ua ), and UA Strelenko ( strel@nmr1.ioc.ac.ru ).

References: 1. Binsch G, J Am Chem Soc, 91 (1969) 1304.
2. Galat VF et al, Theor and Exp Chem, 31 (1995) 120.

4.27 ANSIG

Assignment of NMR spectra by interactive graphics. A program for inspection and assignment of nD NMR spectra

For Silicon Graphics.

Free program (academic), from http://nirvana.bioc.cam.ac.uk and http://nmrsgi1.ncifcrf.gov/ansig/doc/ansig.html Email address: krpx@sgikrpe.sto.pharmacia.se.

By P Kraulis.

Literature:
P Kraulis et al Biochem (1994) 33: 3515-3531
P Kraulis J Magn REson (1989) 24: 627-633.

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4.28 MEX

Simulation of exchange-broadened lineshapes for uncoupled spin systems (replacement for DNMR3). Writes out XWINNMR data files which can be compared to experimental data.

Source (C) available.

Free program, by ftp from ftp://bloch.cchem.berkeley.edu/pub/nmr/mex. The manual is at www: http://www.chemistry.mcmaster.ca/~bain/mexmanc.html (description)

By AD Bain (Email: bain@mcmail.CIS.McMaster.ca).

Literature:
J Magn Reson 112A: 258-260 (1995).

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4.29 CIFIT

For the analysis of selective inversion programs (Hoffman-Forsen) for slow chemical exchange.

Source (C) available.

Free program, by ftp from ftp://bloch.cchem.berkeley.edu/pub/nmr/mex.

By AD Bain ( bain@mcmail.CIS.McMaster.ca).

Literature:
J Magn Reson 118A: 21-27 (1996).

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4.30 XEASY

A UNIX/X-WINDOW program to display and assign 2D, 3D, and 4D NMR spectra. Evaluation of 3D and 4D spectra is based on the concept of "strips", i.e. parts of the spectrum the position of which is defined in a corresponding 2D spectrum. Fully compatible with DIANA (program to calculate 3D structure from NMR restraints by Peter Güntert).

For Unix.

Academic licence US$ 200 per group (not to be used for projects that are supported by a "for profit" organization). More information about the program at http://www.mol.biol.ethz.ch/wuthrich/software/xeasy/.

Authors: Tai-he Xia and Christian Bartels

Literature:
Ch. Bartels, T.-H. Xia, M. Billeter, P. Güntert and K. Wüthrich (1995) The program XEASY for computer-supported NMR spectral analysis of biological macromolecules. J. Biomolecular NMR 5, 1-10

4.31 ACD/NMR manager

For processing experimental data. Includes spectral assignment, database and structure searches.

For PCs (Win 3.1 enhanced, Win95 and NT)

Commercial. Available from Advanced Chemistry Development at www: http://www.acdlabs.com (info at info@acdlabs.com).

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4.32 Optiimi

A multipurpose nonlinear regression (Marquard's method) applied on several NMR problems including estimation of equilibrium constants from NMR data, dynamic NMR, and relaxation studies.

For PCs (Fortran source)

Commercial (available on disk with the book "Physico-chemical applications of NMR, a practical guide", GBP 31/45). Available from World Scientific Publishers at www: http://www.wspc.com.sg/ (info at wspub@haven.ios.com, or wspc@wspc.demon.co.uk).

By AB Kudryavtsev (kudr@glas.apc.org).

Literature: MG Makarov, Trans of the 4th Int Conf Appl Comp Edu, Novosibirsk, 1978.
AB Kudryavtsev, W Linert, "Physico-chemical applications of NMR, a practical guide", World Scientific Publishers (1996).

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* 5. Shift predictions

5.1 Chemintosh/ChemWindows+C13 NMR

The program Chemintosh (for Mac, and ChemWindows for PC) is a structure drawing program to which a C-13 NMR module can be purchased separately. Draw the structure and the program will predict the C-13 NMR chemical shifts of the different carbons in the structure. The C-13 module can also be used with the "web" version which can be down loaded freely. This program is called ChemWeb.

Chemintosh for Macintosh, and ChemWindows for PCs, and ChemWeb for both.

Commercial program available from SoftShell (ACS-Software, Ph 800-227-5558, Fax 202-872-6067). Addresses:
ftp://ftp.softshell.com http://www.softshell.com
http://www.softshell.com/SSO_HTML/Catalog/C13.html

5.2 C13 NMR

Calculates C13 NMR shifts (PC).

For PCs.

Available from project Seraphim (1986 version), at about $20 (on disk PC4101). Information on http://jchemed.chem.wisc.edu/JCESoft/index.html. Email: jcesoft@macc.wisc.edu.

By K Lindfors.

Reference: J. Chem. Ed., 62, 209 (1985).

5.3 C13 Aroma

Using empirical data, the program (PC) predicts C13 NMR shift values for aromatic compounds.

For PCs.

Available from project Seraphim (1986 version), at about $20 (on disk PC4101). Information on http://jchemed.chem.wisc.edu/JCESoft/index.html. Email: jcesoft@macc.wisc.edu.

Program by JE Gurst.

5.4 C-Shift

Using empirical data, the program (PC) predicts the C13 NMR shift value for non-aromatic compounds.

For PCs.

Available from project Seraphim (1986 version), at about $20 (on disk PC4101). Information on http://jchemed.chem.wisc.edu/JCESoft/index.html. Email: jcesoft@macc.wisc.edu.

Program by JE Gurst.

5.5 Total

A program written in Fortran for calculating proton chemical shifts in proteins and peptides.

For any computer (with Fortran compiler).

Available by ftp from ftp://ftp.shef.ac.uk /pub/uni/academic/I-M/mbb.

By Mike Williamson ( M.Williamson@sheffield.ac.uk)

5.6 13C-NMR-module

The program (v 1.1b) contains two parts, one shift calculation module (A) and one database (B). (A). C13-NMR-shift prediction of acyclics (C1-C6, all isomers; C8, alkenes, alkines) and rings (C3-C8 isocyclics; aromatics like benzene, naphthalene, anthracene and quinoline; and decalines). (B). Data input, storage and retrieval for 13C-NMR data from own spectra or literature values. Built in formula checks, retrieval of name segments or empirical formulas, spectral display (including comparison of two spectra) and printout. Presently roughly 700 spectra are contained in the beta-version.

For PCs running Windows 3.1 or above.

Available from http://fochsg02.tu-graz.ac.at/programs/nmr/

By H. H. Hönig (email hoenig@orgc.tu-graz.ac.at)

5.7 ChemPen+

Drawing chemical structures with 13C NMR spectral calculation etc. NMR chemical shifts for saturated branched and linear hydrocarbons, and a small expandable 13C database for other types of molecules.

For PCs (Windows 3.1/95).

Shareware program U$39 (March 96). Information at http://users.aol.com/hfevans/chempen.htm. Email address: HFEvans@AOL.com.

By HF Evans.

960611

5.8 ACD/CNMR

A program package that calculates 13C NMR spectra (using an empirical algorithm for shifts) for drawn organic structures. Accuracy claimed to be 5 ppm or better. Based on 120000 experimental shifts. Calculates spin-spin couplings with other nuclei based on natural abundance. Isomeric structures recognized. Emulates off resonance, DEPT, J-modulated spectra.

For PCs (Win 3.1 enhanced, Win 95 or NT).

Commercial program. Demos available on www. Info at http://www.acdlabs.com or info@acdlabs.com. Address Advanced Chemistry Development Inc, 141 Adelaide St, Ste 1501, Toronto, Canada, Fax 1-416-368-5596.

970525

5.9 ACD/HNMR

A program package that calculates 1H NMR spectra for drawn organic structures. Shifts and coupling constants are calculated using an empirical algorithm. Based on 180000 experimental shifts.

For PCs (Win 3.1 enhanced, Win 95 or NT).

Commercial program. Demos (up to 16 spins) available on www. Info at http://www.acdlabs.com or info@acdlabs.com. Address Advanced Chemistry Development Inc, 141 Adelaide St, Ste 1501, Toronto, Canada, Fax 1-416-368-5596.

970525

5.10 HyperNMR

A program that predicts 1D NMR spectra for small organic molecules to large proteins. It calculates magnetic shielding and nuclear spin coupling constants of any selected nuclei of a molecular system, and then the corresponding NMR spectrum. No limit to the number of spins in the simulation. For 1H, 13C, 19F, and 31P. SCF-MO algorithms are used.

For PCs (Windows).

Commercial program U$995 (February 1996) http://www.hyper.com/Descrip/hypernmr_features.html (Alternative address http://www.dkg.no). Email address: info@dkg.no (Europe).

960611

5.11 Interactive CNMR & HNMR

Java interactive lab for calculating 13C and 1H NMR spectra from sketched structures.

For www access.

Free at http://www.acdlabs.com or info@acdlabs.com.

970525

5.12 WinSpecEdit

An interpretation tool for predicting chemical shifts for 1H and 13C and "all other nuclei" from experimental data, including spectra registered by users. The program allows registration, structure and spectra searching, text searching and quality check of assigned and unassigned user data. Spectra can be imported from WinNMR 1D or directly from some instruments. Structure input from a variety of sources, including MOL-format file.

For PCs (Win 3.x, Win 95 and NT)

Commercial. From Bruker (www: http://www.bruker.de; www: http://www.bruker.com; email: software@bruker.com).

Literature: Bruker Report 141/95, p 7-9.

950525

5.13 AroSim

AroSim (Aromatics simulation) is a program for calculating 13C chemical shifts of aromatic compounds such as benzenes, naphtalenes, biphenyls and pyridine. The benzene calculation also exists on www (150 substituents, but no steric correction).

For PCs (DOS)

"Commercial". From www: http://www.chem.uni-potsdam.de/arosim/aro3.htm. The benzene prediction graphical version: hhttp://www.chem.uni-potsdam.de/wwwaro.html, numerical version: hhttp://www.chem.uni-potsdam.de/wwwaron.html.

By S Thomas (thomas@iris.chem.uni-potsdam.de).

950525

* 6. Databases

6.1 Data13

DATA13 is a database program for 13C spectra (PC). The program can be used to view and compare spectra from the database. Searching the database for spectra which contain signals in a predetermined interval is also supported.

For PCs.

Available from project SERAPHIM. Information from http://jchemed.chem.wisc.edu/JCESoft/index.html.

By LR Domingo.

6.2 SpecTool

SpecTool is a software package for the interpretation of NMR (H1 and C13), IR, MS and UV spectra. A hypermedia application written under HyperCard for the Macintosh and ToolBook for Windows PCs, SpecTool contains interpreted reference data, heuristic rules, measured reference spectra and program modules. Hypertext techniques are used allowing you to link the data.

For HyperCard on the Macintosh, or ToolBook for Windows PCs.

Commercial program available from Chemical Concepts, Boschstrasse 12, D-69469, Weinheim, Germany, email 100042.2446@compuserve.com, Fax +49 (0)6201 60 64 30

By A.Gloor (gloor@oc.ethz.ch), M.Cadisch, T.Kocsis, M.Farkas, E.Pretsch, and others.

6.3 SpectraBook I&II/SpectraDeck I&II

Combined IR, 1H-NMR, 13C-NMR, and MS spectra. HyperCard books with spectra (50 different compounds in each volume).

SpectraBook is for PCs and SpectraDeck for Macintosh.

Commercial program ($150 for both volumes) from Falcon Software, Inc., P.O. Box 200, Wentworth NH 03282, USA. Phone 1-603-764-5788, Fax 1-603-764-9051.

By Paul Schatz.

6.4 Schatz index

This is a collection of IR and NMR spectra and other information for 400 compounds.

For Macintosh.

Commercial program ($200 for both volumes) from Falcon Software, Inc., P.O. Box 200, Wentworth NH 03282, USA. Phone 1-603-764-5788, Fax 1-603-764-9051.

By Paul Schatz.

6.5 PCNMR Computer Program

Program to run the spectra from NMR library for PCNMR.

Runs under MS-DOS on an IBM PC-AT or compatible computer; requires a math coprocessor and a 3-button mouse.

Available from project Seraphim ($150). Information from http://jchemed.chem.wisc.edu/JCESoft/index.html.

By T Farrar.

6.6 NMR Library for PCNMR

This is a collection (19 Mbyte) of 300 MHz proton and carbon spectra for nearly 100 compounds that are available as free induction decays; the compounds are from the functional group classes, alcohol, ketone, aldehyde, phenol, amine, and carboxylic acid. These spectra are intended to be used with the program PCNMR.

For PC.

Available from project SERAPHIM. Information from Jhttp://jchemed.chem.wisc.edu/JCESoft/index.html.

By J Swartz.

6.7 FT-NMR FID archive

In this archive (free) you will find 1H and 13C NMR free induction decay (FID) files of small organic molecules. The FID's in this archive were acquired on a 300 MHz broad band FTNMR spectrometer and are available in Nuts or Felix formats. A special section of this archive is dedicated to the NMR spectra used in Solomons Organic Chemistry, 6th Edition.

For any computer which runs Nuts or Felix.

The www-address is http://rainier.chem.plu.edu/fidarciv.html

6.8 BioMagResBank (BMRB)

The database contains chemical shift information for over 300 proteins and peptides at this time (1995). The intention is to expand the content to include other spectral data along with kinetic and thermodynamic information derived by NMR spectroscopy.

The www-address is http://www.bmrb.wisc.edu

Info from Eldon L. Ulrich (email: elu@nmrfam.wisc.edu)

6.9 13C-NMR Module

Please see above under shift predictions

http://fochsg02.tu-graz.ac.at/programs/nmr/

6.10 Spin trap and Magnetic Resonance database

The basics for an Magnetic resonance database on www. Contains 9000+ records (from the Spin Trap database, etc). The data can contain experimental information, a file of data points, and a file.

For any computer which runs Netscape or Mosaic.

The www-address is http://alfred.niehs.nih.gov/LMB/stdb/

6.11 NMR-SHARC and CACTVS

Ab initio NMR SHAred ARChive. The CCC Erlangen has a database for ab initio calculated NMR data. Besides various evaluation tools there is a retrieval of public entries NMR references (1H, 11B, 13C, 19F, 29Si and 31P).

For any computer running a web browser (HTML 2.0).

Available at http://www.organik.uni-erlangen.de/sharc (SHARC) and http://schiele.organik.uni-erlangen.de/cactvs/index.html (CACTVS). NMR references at http://www.ccc.uni-erlangen.de/sharc/retrieve/references.html

By A Dransfeld and WD Ihlenfeld (email dransfld@organik.uni-erlangen.de and wdi@eros.ccc.uni-erlangen.de).

Literature:
Poster presented at the ICCCRE Paris 1995 conference "Beyond the hyperactive molecule - Chemistry on the internet with the CACTVS system", WD Ihlenfeldt, A Dransfeld, Y Takahashi, H Abe, J Gasteiger (poster at http://schiele.organik.uni-erlangen.de/cactvs/poster3.html

6.12 NMR database of lignin

A database that has been designed to aid plant cell wall chemists in general and lignin chemists in particular. The database contains the 13C and 1H chemical shifts and coupling constants, as well as the structures, in three different solvents.

For Macintosh (running under HyperCard).

Free database. The www-address is http://www.dfrc.wisc.edu/software.html

By J Ralph et al

960611

6.13 FDM 13C NMR database

This 13C NMR database includes small molecules, intermediates, hydrocarbons, heterocycles, and natural products. Small to medium molecules (C4-C20). All fields are searchable (shifts, molecular weights, solvents, etc). 14300 spectra are included.

For PCs (running GRAMS/386).

Commercial program (U$995, May 1996). Info from http://www.intaccess.com/fdm Email address: FDM@intaccess.com. Address is Fiveash Data Management Inc, PO Box 400, Fort Atkinson, WI 53538, USA, fax 414-563-5964

960611

6.14 ACD/HNMR DB

Includes a searchable experimental database of proton NMR shifts and coupling constants for over 45 000 structures plus regular ACD/HNMR features.

For PCs (Win 3.1 enhanced, Win 95 or NT).

Commercial program. Info at http://www.acdlabs.com or info@acdlabs.com. Address Advanced Chemistry Development Inc, 141 Adelaide St, Ste 1501, Toronto, Canada, Fax 1-416-368-5596.

970525

6.15 ACD/CNMR DB

Includes a searchable experimental database of 13C NMR shifts for over 35 000 structures plus regular ACD/CNMR features.

For PCs (Win 3.1 enhanced, Win 95 or NT).

Commercial program. Info at http://www.acdlabs.com or info@acdlabs.com. Address Advanced Chemistry Development Inc, 141 Adelaide St, Ste 1501, Toronto, Canada, Fax 1-416-368-5596.

970525

6.16 SDBS

Integrated Spectral Data Base System for Organic Compounds. This is a large searchable spectral database system containing 13C (9700 spectra) and 1H (10100 spectra) NMR spectra (and assignments), as well as MS data (18000 spectra).

For www access.

Free. From NIMC, National Institute of Materials and Chemical Research, Tsukuba, Ibaraki 305, Japan, (www: http://www.aist.go.jp/RIODB/SDBS/menu-e.html; email: hayamizu-sdbs@nimc.go.jp).

By K.Hayamizu, M.Yanagisawa, O.Yamamoto, N.Wasada and Y.Horiuchi.

950525

* 7. Imaging

7.1 Spin-echo

A magnetic resonance contrast simulator. Given knowledge of the magnetic properties, T1 and T2, it is possible to predict the signal intensity produced by a given tissue when imaged. Technically, this involves solving the Bloch equations for the particular tissue and imaging sequence (0.35-2.0 T).

For Macintosh.

Available by ftp from ftp://ftp.sunet.se/pub/mac/umich/misc/medical/util/spinecho0.96d.cpt.hqx (and other umich mirrors.) This is the 1986 version 0.96d. Also from:
http://brainmapping.loni.ucla.edu/BMD_HTML/SharedCode/Shared.html

Program by Mark Cohen.

7.2 MRI-Simulation

MRI teaching modules (for Macintosh). Several different are available (Signa tutor, Fast scan, Image quality, MR artifacts and remedies, MR contrast agent, MR vascular imaging, MRI pulse sequences and contrast, Principles of MRI)

For Macintosh.

Available from University of Pennsylvania Medical Center, Radiology, 3400 Spruce Street, Philadelphia, PA 19104. Fax (1-215) 349-5925. Commercial ($595 for each module), demos (floppies) available with excerpts from six different modules.

7.3 Khoros

Khoros is a software integration and development environment package for the interactive image display, 2D/3D plotting, image processing, data manipulation, scientific visualization, geometry and matrix operators .

For Unix environments.

Free program available from http://www.khoros.unm.edu/khoros

7.4 MacCubeView

MacCubeView (for Mac) is designed to display a texture map image of three-dimensional (3-D) data. Three simple ray-tracing techniques have been added. The data in mind is typically generated by medical imaging techniques such as CT, MRI, and nuclear medicine. Some geophysics techniques also produce suitable 3-D image data. An NMRI scan (3D) of the author's head is provided.

For Macintosh.

Version MacCubeView is available from umich-mirrors such as
ftp://ftp.sunet.se:/pub/mac/umich/graphics/graphicsutil/

By Daniel W. Rickey ( daniel@kaon.mctrf.mb.ca)

7.5 Imaging

The fundamentals of imaging for Macintosh. Chapter 4 (Kanal's MR Tutor - Chapter 4) performs a basic simulation of how a slice would appear for a selected TR, TE, flip angle, etc. it allows the user to change the parameters and see the results in real-time (grey-scale). Other chapters demonstrated basic concepts like the net magnetization vector, the rotating frame of reference, and gradient selection and more advanced concepts like imaging of blood flow, contrast enhancement, etc.

For Macintosh.

From Bracco Diagnostics. Commercial program ($2500), version 1.0.4 of chapter 4.

Info from Dr. Mark Carvlin (?), Bracco Pharmaceuticals, New Jersey, U.S. Ph. 1-800-555-1212 (Headquarters: Bracco SPA, Via Egidio Solli 50, 20134, Milano Italy).

By WK Walker and B Kanal (wkw+@pitt.edu, kanal@a.nl.cs.cmu.edu)

7.6 V

A general-purpose software system for magnetic resonance imaging and spectral reconstruction, processing, and analysis. It is a basic package including some of the popular reconstruction tools. V has been designed so that software development does not require an immense knowledge of the internal operation of the program. Rather, the programmer can develop individual functions indepently of V.

For Sun 4.x (source in C for SGI, IBM, etc).

Available from http://v.brl.uiuc.edu/ and ftp://v.brl.uiuc.edu/pub/V/V2.0.tar.Z (128.174.211.48)

7.7 MR educational tools

A www-site with educational MR tools such as papers and software.

Available at
http://brainmapping.loni.ucla.edu/BMD_HTML/SharedCode/Shared.html

7.8 Image Volume Visualization Software

This is not software, but a list of software packages etc relating to medical volume visualization and imaging.

For any computer.

Available on the UseNetNews in groups:
alt.image.medical, alt.sci.nmr, comp.sys.mac.scitech, sci.med.radiology, sci.techniques.mag-resonance, etc
Also available via WWW at http://www.cis.ohio-state.edu/hypertext/faq/usenet/medical-image-faq/volume-visualization/faq.html and via FTP at ftp://rtfm.mit.edu/pub/usenet-by-group/news.answers/medical-image-faq/volume-visualization

By M Haveri (mhaveri@cc.oulu.fi)

7.9 The Basics of MRI

A hypertext book introducing the basic principles of magnetic resonance imaging. Three hypertext linked frames for the table of contents, animated graphics, and text appear simultaneously on the screen. Topics covered include spin physics, Fourier transforms, NMR spectroscopy, imaging principles, imaging hardware, image presentation, image artifacts, and advanced imaging techniques.

For use with any networked computer and a HTML-3 compatible browser. A version of the software is available for non networked computers.

Available on the world wide web at http://www.cis.rit.edu/htbooks/mri/. A non networked version is also available. See the web site for more details.

Author: J. Hornak (jphsch@rit.edu)

Reference: DS Browne, PE Ellsworth IV, JP Hornak "Teaching Magnetic Resonance Imaging Using Computer Animation", J Chem Ed, 66: pp 647-649 (1989).

960904

7.10 MR Image expert

An interactive educational program using original MR imaging data, in which parameters such as TR, TE, TI, and the flip angle FA can be modified and the effect on (simulated) image contrast visualized. Spin echo sequence, inversion recovery sequence, and gradient echo sequences are explored.

For PC (Windows 3.1), 386/486.

Available (commercial) from Nycomed Imaging ( http://www.sn.no/imaging/), PO Box 4220 Torshov, N-0401 Oslo, Norway. Fax (+47 22) 89-1210.

By G Torheim and PA Rinck.

960610

* 8. Electron Spin Resonance

8.1 Electron Spin Resonance

Simulation of ESR spectra based on hyperfine coupling constants entered. Displays results on screen, printer, or plotter.

For PCs.

Available from project SERAPHIM and info via http://jchemed.chem.wisc.edu/JCESoft/index.html.

By RD McKelvey.

8.2 Calleo ESR

A first order isotropic /anisotropic electron spin resonance simulation programs (for Macintosh). For all naturally occuring isotopes for the first 103 elements, up to 24 nuclear spin sets, Lorentzian or Gaussian lineshapes, derivative or absorptive plots, etc.

For Macintosh.

Distributed by Calleo Scientific Software Publisher, 3951 Braidwood Dr, Fort Collins, Colorado 80524, Ph (970) 482-9745. Price $295 (upgrades from ERS/ESRa v1.0 is $25). (www: http://members.aol.com/calleo, Email: calleo@aol.com)

By AK Rappe from the Colorado State University, and CJ Casewit of Calleo.

970528

8.3 Heinzer 1.0

A program that simulates EPR spectra of organic radicals exchanging among up to 5 sites. Up to 1024 lines/spectrum (10 coupling constants) are allowed. Only spin 1/2. Output on screen and HPGL plotter file (COM1 or COM2 port available). Rough, but it works!

For PC with or w/o coprocessor.

Free Basic sources. Send an e-mail request describing your needs (COM ports, coprocessor etc.) to mauro@carbon.foodsci.unibo.it.

Author is Mauro A. Cremonini (email mauro@nmrlab.ciam.unibo.it)

1. J.Heinzer, Mol.Phys. 22, p.167 (1971)
2. R.Borghi, M.A.Cremonini, L.Lunazzi, G.Placucci J.Am.Chem.Soc. 116, p.11147 (1994)

970916

8.4 EPR simulation

A program that simulates isotropic EPR spectra on the www. Returns the x,y data as an ascii file which can be piped to a viewer on your computer.

For computers running Netscape or Mosaic.

Free use at http://alfred.niehs.nih.gov/LMB/epr/eprsim.html (The viewer, fgraph for PCs, can be obtained from the same site.)

970525

8.5 EPRDOS/EPRDATA

A collection of programs for acquiring and manipulating EPR data.

For PCs (DOS).

Free programs at ftp://hippo.niehs.nih.gov/pub/EPR/old EPRDATA contains example data files.

970525

8.6 EPR16, EPR32, and Winbeta

A collection of programs for FFT manipulations and simulating EPR spectra.

For PCs. DOS (EPR16), Win95 (EPR32), Windows (Winbeta)

Free programs at ftp://hippo.niehs.nih.gov/pub/EPR/old

970525

8.7 Powfit

A rigid limit EPR simulation program with simplex optimization of error with experimental spectrum.

For PCs (DOS-Win 3.1 and NT).

Free program at ftp://hippo.niehs.nih.gov/pub/EPR

970525

8.8 PEST

The NIEHS distributes software (WinSim, Pow, Main, etc) for the acquisition and analysis of EPR data. Including updates of the above.

For PCs (DOS, or DOS-Win 3.1/NT/W95), Unix (SGI, Linux, DEC).

Free programs at http://alfred.niehs.nih.gov/LMB/pest/

970525

8.9 WinEPR

For displaying and processing 1D and 2D EPR data.

For PCs (Win 3.x, Win 95 and NT)

Commercial. From Bruker (www: http://www.bruker.de; www: http://www.bruker.com; email: software@bruker.com).

950525

* 9. Other things

9.1 X-windows software

X-windows clients.

9.1.1 Exodus

If you are thinking about using 'X windows display servers' for remote NMR work you may be interested in testing Exodus (for Mac and PC).

Demos are available at http://www.wpine.com/demofront.html

9.1.2 MI/X

A simple X windows display server for remote NMR work (for Mac and PC).

Free. Available at http://tnt.microimages.com/www/html/freestuf/mix.htm

970525

9.2 Utilities

9.2.1 QXC

QXC reads the Nicolet 1280-format diskettes from the QE NMR instrument and copies the data files to an MS-DOS file. The format can be translated to Felix, NUTS, LYBRICS, or Spectracalc formats as well as a variety of fixed formats.

For PC (DOS).

Free program from Instrumentation Design Laboratory, University of Kansas, Lawrence, Kansas 66045. Info from: http://www.chem.ukans.edu/anylresc/idl/broch_l2.html

By Ric Roggero and Kenneth L. Ratzlaff (email: KRatzlaff@Eureka.Chem.UKans.edu)

9.2.2 QZ2HP

QZ2HP is used to replace the Zeta plotters that come with the QE. The serial output is fed to the DOS-based computer, and the plot is created on an HP Laserjet III or 4, LaserJet II with a "Plotter in a Cartridge" or a QMS printer.

For PC (DOS) 80286 or better with Hercules, EGA or VGA adapter.

Free program from Instrumentation Design Laboratory, University of Kansas, Lawrence, Kansas 66045. Info from: http://www.chem.ukans.edu/anylresc/idl/broch_l2.html

By Ric Roggero.

9.2.3 gxd2f

The program gxd2f converts NMR-spectra from a Jeol-GX/GSX/EX/Alpha-Spectrometer into a format suitable to be read by the program Felix, performing the transformation of binary formats, the calculation of the conj. complex of data points and zerofilling of incomplete records, if necessary.

For Silicon Graphics and SUN; IBM and DEC Alpha in testing.

Commercial program. Information at http://www.ccc.uni-erlangen.de/info/OML/local/gxd2f.html and Wolfgang Sauer, sauer@organik.uni-erlangen.de, Fax: +49/0 - 9131 - 879611. in Japan: L. A. S. Inc., Oyama-shi, Tochigi-ken 323, Fax: +81-285-249-751. Demo version available for Silicon Graphics; 1D spectra only

By Wolfgang Sauer .

9.2.4 Viewers for HSP and CSP format files

Viewers for spectral data of HSP or CSP formats.

For PCs.

Free programs http://www.acdlabs.com

9.3 Some Internet sites for NMR

http://www-wilson.ucsd.edu/ (Educational pictures and movies)
ftp://bloch.cchem.berkeley.edu (NMR programs)
gopher:gopher.nmrfam.wisc.edu (NMR programs)
http://strange.engr.washington.edu/PENCIL/Pencil_home_page.html (homepage for the pencil program)
ftp://ftp.bruker.de (Brukers ftp server)
http://www.bruker.de (Brukers www server)
http://micro.ifas.ufl.edu (the NMR information server)
ftp://nmrsg.biophys.upenn.edu (NMR lecture notes etc)
ftp://ftp.uni-duesseldorf.de/pub/msdos/chemie (Simulation programs)
http://www.york.ac.uk/depts/chem/nmr/ (NMR resources)
http://www.chem.yale.edu/~bangertr/ammrl/ammrl.html (AMMRL)
http://xplor.csb.yale.edu (homepage for the XPLOR program)
http://gamma1.magnet.fsu.edu/~gamma (homepage for the GAMMA program)
http://www.cerf.net/biosym/index.html (BIOSYM/MSI homepage)
http://www.bme.jhu.edu/~jong/mri.html (list of NMR resources)
http://www.indyrad.iupui.edu/jd/rrl1a.htm (radiology research)
http://www.nmr.utmb.edu/ (multidimensional NMR resources)
http://atlas.chemistry.uakron.edu:8080/cdept.docs/nmrsites.html (NMR resources)
http://www.khoros.unm.edu/ (image and data processing with khoros and cantata)
http://www.shields.com/~daniel/educate.html (imaging)
http://enuxsa.eas.asu.edu/~wilkins/asrs.html (radiology students)
http://www.bmrb.wisc.edu (BioMagResBank chemical shifts for proteins)
http://w3.biochem.siu.edu/nmrware.html (NMR-software)
http://www.ch.ic.ac.uk/rzepa/mjce/ (teaching 2D NMR)
http://brainmapping.loni.ucla.edu/BMD_HTML/SharedCode/Shared.html (MRI)
http://nmrsg1.chem.indiana.edu/NMR_instruct/ (NMR in undergraduate instruction)
http://www.med.harvard.edu/BWHRad/BrainSPECT/BrSPECT.html (Atlas of brain perfusion SPECT (single photon emission computed tomography) and MRI)
http://science.widener.edu/svb/nmr/nmr.html (NMR teaching software)
http://tortie.me.uiuc.edu/HCCuPS.html (Learning Environment for Magnetic Resonance Spectroscopy - LEMRS)
http://bmrl.med.uiuc.edu:8080/mrisites.html (NMR and MRI sites)
http://bmrl.med.uiuc.edu:8080/software/ (NMR and MRI software at BMRL)

9.4 Multimedia

Colourful NMR slides and movies at (e.g., by NSCA Mosaic) http://www-wilson.ucsd.edu/

Free. For Mac you need also some or all of JPEGView 3.3, Simple Player 1.0a1, SoundMachine 2.1, and QuickTime 1.6.1 (all available by ftp), etc. Similar programs probably available for PC.

Reference: RM Whitnell et al., "Multimedia Chemistry Lectures", J Chem Ed, (1994) 71:71-75

9.5 Literature

MM Fuson, "FT NMR in the instrumental analysis course", J Chem Ed (1994) 71: 126-129.

L Bolinger, NMR Lecture notes, by ftp from ftp://nmrsg.biophys.upenn.edu.

RM Whitnell, E Fernandes, F Almassizadeh, JJC Love, BM Dugan, BA Sawrey, KR Wilson "Multimedia Chemistry Lectures", J Chem Ed, (1994) 71:71-75.

PM Jones and KJ Schneider, Learning environment for magnetic resonance spectroscopy: supporting apprenticeship learning in operational environments, Submitted to the J Educational Multimedia and Hypermedia (Feb 1996). p-jones5@uiuc.edu

PM Jones and KJ Schneider, Intelligent tutoring in nuclear magnetic resonance spectroscopy, Proc of the 1993 IEEE Int Conf on Systems, Man and Cybernetics, Vol 1, 108-113, France (Oct 1993). p-jones5@uiuc.edu

9.6 Additional information wanted

I would like to receive information about other programs that you think would be useful in an educational context (elementary to advanced). I intend to update the list from time to time, but please be patient.

THE END

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This page is maintained by Peter Lundberg (email address: PeterL@chem.umu.se
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