Известно несколько программ для работы со спектрами ядерного магнитного резонанса.
Вот, например, программа SpinWorks.
What is SpinWorks
SpinWorks has two functions: The first is to provide easy basic off-line processing of 1D NMR and 2D data on personal computers. SpinWorks other function is the simulation and iterative analysis of complex second order spectra including dynamic NMR problems and certain solid-state NMR problems, in a manner similar to our UNIX Xsim program. SpinWorks 2.4 is the forth release of SpinWorks version to contain 2D processing. Full support is included for Bruker (XwinNMR/UXNMR) and Varian (Unix VNMR) data formats. Included F1 detection modes include States, TPPI, States-TPPI, Single Detection (QF), and echo-antiecho. There have also been some improvements and bug fixes in the 1D and simulation routines, and these should be at least as stable as those in version 1.3. While the program is to the point where it should (I hope) be useful, there will, no doubt, be bugs and there are things that don't yet work. The aim of the program is to make a program easy enough for undergrads to process magnitude COSY spectra (for example) with a single mouse click, and yet still be flexible enough for research use. SpinWorks currently handles only one data set at a time. However, most new computers have sufficient memory to run two or three copies of SpinWorks simultaneously. This can be very useful when examining the rows and columns of a 2D data set.
Computer Requirements
SpinWorks requires a 486 or higher processor (Pentium recommended) running Windows 95, 98, NT 4.0, Windows 2000 Pro, or XP (NT 4.0, XP or Win 2000 recommended). Windows ME is probably O.K., but is untested. Installation currently requires about 5 Mbytes of disk space exclusive of NMR data. 32 Mbytes or more of RAM are recommended, depending on NMR data set and simulation sizes. SVGA 800 x 600 or better display required (1024 x 768 or better recommended). For 2D processing a Pentium class processor with 64 Mbytes of memory is the practical minimum. For 2D you should also have your display set to at least 16 bit colour, otherwise the image and contour level colours will be strange. I have received reports (but have not confirmed) that SpinWorks will run under Linux with the WINE package and on a Mac with SoftWindows. A three-button mouse is ideal, but SpinWorks will work just fine with a two-button mouse. Note that on "Wheel Mice" the mouse wheel also serves as the middle mouse button. The mouse wheel can also be used for vertical scaling of 1D spectra.
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