NUMARIT for Windows

When does an AFK2 spin system, for a molecule with Cs symmetry, not give a triplet of doublets?  When the largest J/d is PA mulitplet of beta- P4 S3 I2only 0.036 !  The NUMARIT simulation shown here is very similar to the A multiplet observed in the NMR spectrum of this molecule.  Without NUMARIT we might have concluded wrongly that something was breaking the symmetry of the molecule in solution.

Preface
Installation
Introduction
Setup
Using NUMARIN
Using NUMTRUN
Using NMPLOT
Using NMMIX
History

Preface

NUMARIT has been a faithful tool for us in analysing and fitting hundreds of NMR spectra of new compounds, over more than 20 years.  We now present a new package of Windows applications for the more convenient use of the original NUMARIT program.  Except for numarit.exe itself, which is an almost unmodified translation of the work of the original authors, the programs have been written by Dr. Bruce W. Tattershall, Lecturer in Chemistry at Newcastle University, England.

While other static NMR simulation and fitting programs are available, some of them as freeware, including at least one implementation of NUMARIT itself, the present suite of Windows programs has been created entirely by the present author to reflect his preferences and experiences with NUMARIT, as a practising synthetic chemist and spectroscopist.

The package includes a folder of 15 examples, provided both as input files for NUMARIT and as input files of plots for the new plotting program NMPLOT for Windows, drawn from the present author's experience of 31P NMR and of teaching NMR analysis as a practical subject to university chemistry undergraduates.

The package includes Word .doc and .pdf files of an introductory undergraduate drylab course in subspectral analysis, which are also available at
 http://teaching.ncl.ac.uk/chemmodels/teaching/drylabs/nfodrylb.html .  The skills taught are useful in hand analysis of observed spectra, up to the point at which NUMARIT can be brought into use.

Platforms

NUMARIT for Windows has been tested under Windows 95,  Windows XP and 64-bit Windows 7

Availability

The NUMARIT for Windows suite of programs may be downloaded as compiled executables and used free of charge, subject to the  Disclaimer   shown below.  The two .dll files supplied with the program are proprietary software, which the author of NUMARIT  for Windows is licensed to distribute with it.  If the program is installed as described below under Installation,  there should be no conflict with different versions of these libraries which you may have received with other software.  The source code for NUMARIT  for Windows is not being offered.

Built-in Help

Compiled into all four programs of the NUMARIT for Windows suite, there is extensive help on their use.  Most of this help has been combined to produce the rest of this document.

Installation

Use pkunzip or Winzip or the facilities built in to Windows XP, or whatever, to unzip the file numtwe.zip into a programs folder of its own on your PC.  See Warning about Folder Names for Installation for advice on naming the folder. The folder will contain the file packlist.txt, which will show what should be present.  Folders called Examples and Drylab should also have been created, under your programs folder.  Examples contains a file index.txt which explains what is in this folder.

Leave all the .exe, .dll and .bat files in the same program folder, and do not rename them.  Create a separate startup folder, to contain data files created and used by the suite of programs.  Make shortcuts to the executable files nminw.exe, numtrunw.exe, nmplotw.exe and nmmixw.exe, as described in Setup.  You should read and understand the whole of Setup before attempting to try out the software, because it does contain some warnings about the automatic deletion of files in the startup folder.

No further installation under Windows is required.  The software may be uninstalled simply by deleting the .exe, .dll and .bat files.

The file pfe101i.zip is included within numtwe.zip.  This is the distribution file for Programmer's File Editor, which you may wish to use for editing input files for NUMARIT for iterative use.  See Converting .num Files to Iterative Use .  While the present author recommends this freeware from Lancaster University, he can take no responsibility for it.  See README.TXT within pfe101i.zip for information about installation and use of Programmer's File Editor.

Introduction
Setup
Using NUMARIN
Using NUMTRUN
Using NMPLOT
Using NMMIX
History
 

Introduction

NUMARIT is an NMR simulation and fitting program, written by A.R. Quirt, J.S. Martin and K.M. Worvill, and published in  1977 by the SERC NMR Program Library, Daresbury

This version of NUMARIT simulates static high-resolution NMR spectra of spin systems with up to seven chemical shifts, and performs iterative fitting of coupling constants and chemical shifts to observed peak frequencies

NUMARIT makes no assumptions as to whether a spin system is first order or not, and chemically equivalent but magnetically non-equivalent pairs in a molecule with twofold symmetry, e.g. the AA'BB' system, are particularly provided for

The present version for Windows is a suite of four programs:

The four programs communicate with each other by means of text files, so they may be run separately, but NUMARIN can call NUMTRUN when it has completed an input file for NUMARIT, and NUMTRUN can call NMPLOT when it has produced a file of plots, with automatic running in each case

See History
 

Setup
Using NUMARIN
Using NUMTRUN
Using NMPLOT
Using NMMIX
History
 

Setup

If, instead of using NUMTRUN as it is provided, you wish to set up your own scripts for running NUMARIT in DOS, you can see in NUMTRUN.BAT how it works

Disclaimer

This software is produced in good faith with the expectation that it will work well, but neither the author nor the University of Newcastle accepts any liability for any failure to do so, nor for any damage to other software or hardware which it might cause.  It may not be sold to third parties nor distributed for financial gain.  Any reports on its use should cite it as:
NUMARIN, NUMTRUN, NMPLOT and NMMIX for Windows by B.W. Tattershall, Newcastle University, Newcastle, England, 2010.

The author makes no commitment to remedy reported bugs or make suggested improvements, but nevertheless would welcome comments from users.
  They should be sent to:
  Bruce.Tattershall@ncl.ac.uk

Introduction
Using NUMARIN
Using NUMTRUN
Using NMPLOT
Using NMMIX
History
 

Using NUMARIN

Introduction
Setup
Using NUMTRUN
Using NMPLOT
Using NMMIX
History
 

Using NUMTRUN

Introduction
Setup
Using NUMARIN
Using NMPLOT
Using NMMIX
History
 

Converting .num Files to Iterative Use

At present, this is done using an external text editor of your choice. Notepad is limited by not having an overtype mode, which makes it more difficult to keep data in the required column positions. Word allows this, but one has to be careful to resave the document as a plain text file. By their nature, word processors do not provide rulers showing positions counted in text characters and generally do not allow tab stops to be set which can automatically be expanded as space characters. Any Windows program should allow copying and pasting of the data from peak pick listings of your observed spectrum, and from the NUMPRINT.TXT output of a previous simulation.

 The present author uses a Newcastle University column-oriented text editor which is now unsupported and not available for distribution, but he suggests Programmer's File Editor from Lancaster University, which appears to be eminently suitable freeware, currently available from:
http://www.lancs.ac.uk/staff/steveb/cpaap/pfe
A copy of the distribution .zip file from this web site is included with the present software.

Here is what needs to be done:

Introduction
Setup
Using NUMARIN
Using NUMTRUN
Using NMPLOT
Using NMMIX
History
 

Using NMPLOT

Introduction
Setup
Using NUMARIN
Using NUMTRUN
Using NMMIX
History
 

Using NMMIX

Introduction
Setup
Using NUMARIN
Using NUMTRUN
Using NMPLOT
History
 

History

NUMARIT by A.R. Quirt, J.S. Martin and K.M. Worvill was published as Version 771 in Fortran IV for IBM computer systems, by the SERC NMR Program Library, Daresbury, in 1977.

The present author translated NUMARIT into Fortran 77, and compiled it as a DOS program for use in PCs in 1991


Introduction
Setup
Using NUMARIN
Using NUMTRUN
Using NMPLOT
Using NMMIX