Commercial NMR Software

• NUTS. Cost1D $499, 2D version $750. Demo version is available. Requires 386 or higher PC with a math coprocessor, 4 MB RAM (8 MB recommended). Windows 3.1 (With Win32s) or Windows NT. This is a full NMR data processing package. It will import data in a variety of formats. The user can then zero fill, apply apodization functions, transform, smooth, integrate, and phase correct the data. The interface is relatively easy to use with a set of pull down menus or with two letter commands. The two letter commands are similar to GE and Bruker commands. The program also allows the user to simulate a spin system by entering the chemical shifts and coupling constants. This simulated spectrum may be matched to an observed spectrum using a simplex optimization routine. The program is relatively easy to use.

• SAM (Shimming Ain't Magic). Cost $250. Demo version is available. This program simulates an NMR peak. The user can adjust shim's and observe the effect on the simulated NMR peak to practice shimming.

• Virtual Spectrometer. Cost $250.

• ACD/CNMR. Cost $549. A demo version is available. Requires Windows 3.1 or latter, 4 MB RAM (8 MB recommended), and 14 MB free disk Space. This is a C-13 NMR prediction program. You draw a chemical structure and send it to the NMR routine. The program generates a spectrum from shift tables. Proton decoupling may be turned on or off, the spectrometer frequency changed, spectral editing, integration and solvent peaks. This program is very easy to use.

• SpecTool. The Windows version requires 8 MB Ram and 15 MB of hard disk. The Macintosh version requires 3 MB RAM and 35 MB hard disk (10 MB for minimum version). Spectool is a hyperlinked toolbook that inculdes interpretation tools, correlation tables, interpretation data, and spectra for MS, H-1 NMR, C-13 NMR, IR, and UV spectroscopy.

• NMR-SIM. Requires Windows 3.1 and mathcoprocessor (Recommend 486 33 DX or faster). This program allows the user to simulate an NMR spectrometer. The user enters the chemical shift and coupling constants for the chemical system and the spectrometer pulse sequence. The program then develops the FID and exports it to Bruker's Win-NMR software. It is possible to simulate very complex pulse programs including 2D experiments.

• Win NMR. This program is a full NMR data package. 1-D and 2-D versions available. It imports Bruker data files or data produced by Brukers NMR-Sim program.

• gNMR. Cost $499, $399 academic. Available for Windows and Mac. Windows version requires Win32s, Windows NT or Windows 95. The Macintosh verison requires 4 MB RAM, MacOS 6.0.5 or above a MC68020 (or higher) processor. A math co-processor is recommended. a PowerMac version is available. This is an NMR spectrum simulator. It can simulate spectra for many different nuclei, import chemical structures and predict shifts (I tried C-13 and H-1), shifts and coupling values may also be entered in a table. Based on these values the program generates a spectrum and can match the spectrum to experimental data.

• Hyper NMR. Cost $995 commercial, $695 academic. Requires 386 DX or faster PC with 4 MB RAM and Windows 3.1. Recommend 486 DX 33 with 8 MB RAM. Reviewed Anal. Chem. 1995, 67, 541A. A priori prediction of spectrum from molecular structure. Import Hyperchem (*.HIN) or Mopac Z-matrix (*.ZMT) molecular structure files. The user selects the NMR active atoms in the structure and the program calculates the NMR spectrum. This includes chemical shifts and coupling constants. The results may be displayed in table form or as a spectrum. It is important to note that these spectra are calculated from the electronic structure, not from tables of chemical shifts.

• Proton NMR Basics. Requires an 80486/33 (Pentium recommended); 8MB RAM; 256 color Super VGA graphics; An 8 bit (22 KHz) soundcard; A double speed or faster CD-ROM; Windows version 3.1. Reviewed J. Chem. Educ. 1995, 72, 706. This is a multimedia tutorial for students that includes an introduction to NMR, a tour of an instrument (showing how a sample is analyzed), analysis of several spectra, and a discussion of how NMR is used to analyze complex biomolecules. Appropriate for students in Organic Chemistry.

• PCNMR 4 Windows. Requires Microsoft Windows version 3.1 or later, 80386 or higher processor, 4 MB RAM, math coprocessor is highly recommended. This is an NMR data analysis program.

• WinDNMR: Dynamic NMR Spectra for Windows. Requires Microsoft Windows version 3.1 or later, 80386 or higher processor, 4 MB RAM. This is an NMR spectrum simulator.

• C-13 NMR Module. Cost $149, $99 educational. Requires ChemWindow 3.0.2 or latter, 386 PC, Windows 3.1, and 4 MB RAM. Available in bundle with ChemWindows for $699, $399 educational. Assigns C-13 chemical shift to structure drawn with ChemWindows. The user draws a chemical structure with ChemWindow and then the program assigns C-13 chemical shifts according to shift tables.

• Introduction to Spectroscopy. Runs in DOS and requires 512 KB RAM. Tutorial program for IR, MS, H-1 and C-13 NMR. Introduces instrumentation, theory, and spectral interpretation. The program is easy to use and very informative. It provides a basic introduction to the theory and instrumentation for each technique. Then it reviews interpretation with a combination of demonstrations and problems in a programed learning approach.