Software Available for Downloading
Virginia Tech Website
Dr. H. M. Bell

Program Notes. The programs listed below are 32 bit applications written in Visual Basic 5. They should run on Windows 95, or newer, platforms. They are stored in ZIP format (*.zip). Download to your computer with the 'save to disk' option in your WWW browser, unzip, and run the program 'setup.exe' that is provided. Direct inquiries, suggestions for improvement, etc., to hmbell@vt.edu. With one exception, the programs have not been tested on Windows NT systems. It would be much appreciated if Windows NT users would communicate with the author at the above address if anything out of the ordinary is discovered while trying to run these programs.
FTNMR Simulator is a program that simulates the basic FTNMR experiment. Several options are provided for creating a list of frequencies and intensities. Instrument parameters such as spectrum width, number of data points, pulse width, noise, etc., are also selected by the user. Once the FID is displayed, provision is made for both exponential smoothing of the data and resolution enhancement. It is even possible to listen to the FID! After the Fourier transform, phase corrections and baseline flattening may be applied. Spectra may be printed, or saved as Windows metafiles. Download newfid.zip (2.9 mBytes). The program is also available in Spanish, download fidsp.zip (2951 kBytes), and French download fidwinfr.zip (2955 kBytes). A tutorial to accompany this software is available. It contains more than 20 exercises selected to help novices learn about FTNMR. Download wintutor.pdf (255 kBytes). One final note, the French version of this application needs some additional work. Anyone interested in assisting should contact hmbell@vt.edu.
VTFT is a program that performs Fourier transforms on FIDs. The FID may be either an actual FID (input in ASCII, NUTS, Varian Unity, Anasazi (LYBRICS), or JCAMP formats), or a simulated FID created by the FIDMAKER program described below. Many of the features of the commercial FT packages are provided, including zero filling, exponential smoothing, resolution enhancement, phase correction, baseline flattening, peak integration, peak picking, FIDs as large as 32K pairs of points are allowed. FIDs and spectra may be printed, or saved as Windows metafiles. Download vtft.zip (2.9 mBytes).
FIDMAKER is a program that creates FIDs, either as JCAMP files or simple ASCII text files of real/imaginary data pairs. Users may choose compounds from a menu, or create their own. The FIDs that result are quite authentic in appearance. Students receiving these as unknowns will not be able to distinguish them from actual FIDs captured in the laoratory. Analysis of the FID can be subsequently carried out by any software package that can read JCAMP data, including VTFT described above. Download fidmaker.zip (1.7 mBytes).
APT simulates the attached proton test in carbon-13 NMR. Download apt.zip (1.6 mBytes).
DEPT simulates the DEPT pulse sequence for distinguishing between methine, methylene, and methyl carbons in carbon-13 NMR. Download dept.zip (2.6 mBytes).
HETJ-2D simulates the two-dimensional heteronuclear J-spectroscopy experiment. Download hetj.zip (1.6 mBytes)
HOMOJ-2D simulates the two-dimensional homonuclear J-spectroscopy experiment. Download homoj.zip (1.6 mBytes).
XHCORR simulates the two-dimensional carbon-proton correlation experiment. Download xhcorr.zip (1.6 mBytes).
NMRSM is a Microsoft Windows version of a program for calculating spin-spin splitting patterns that has been in existence for more than 30 years. The input and output have not really changed in that time. The version presented here is perhaps more user-friendly than the older versions, and the output is nicer in appearance, thanks to modern computer graphics. The normal mode of data input is to enter all chemical shifts and coupling constants for the system being calculated, but there is now also provision for input of data corresponding to compounds chosen from a menu. This application should work satisfactorily on Windows 95 and newer, and on Windows NT. Download nmrsm.zip (2.28 mBytes).
IRREADER is an application that allows off-line processing of FTIR datafiles (Perkin-Elmer, Galactic, Nicolet, JCAMP). Spectra can be plotted with frequency or wavelength on the X-axis, and absorbance or %T on the Y-axis. Provision is made for expansion in both X and Y, and for peak picking. The spectral data may be plotted, or saved as a Windows metafile. Download newir.zip (2.7 mBytes).
MASSSPEC is an application that should be of value to students of mass spectrometry. It does three things. 1) Calculates the isotope cluster corresponding to an input formula, 2) Calculates alist of formulas corresponding to an input mass value, and 3) Produces a list of formulas corresponding to the mass and intensity data for an isotope cluster of 2 or more peaks. Allowed elements include C, H, N, O, S, F, Cl, Br, and I. Download massspec.zip (1.5 mBytes).
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