MassSpec Calculator^TM Professional

Now optimized for 32-bit processors! In addition to all of the drawing, fragmentation, autofragmentation and other capabilities present in the old program Mass Spec Calculator

• Draw Chemical Structures on Screen Quickly and Easily. Also supports import of structures from Molecular Modeling Pro and ChemSite via the clipboard.
• Fragment Structures on Screen using either manual or automated routines
• Compare predicted fragmentations with observed mass spectra
• Instantly calculate and display isotropic profiles of molecules or fragment ions
• Calculate possible elemental compositions for a given mass

MSC Pro provides several new features and improvements including:

• All modules now support 79 elements, including essentially any element likely to be encountered in mass spectrometry.
• All elemental data including mass, number of isotopes, and each isotope's mass and relative abundance can be easily edited if desired.
• MSC Pro automatically adjusts to the available screen resolution to maximize the drawing space; additional virtual screen space can be accessed by activating scrollbars.
• The drawing routines have been improved, several new options have been added, a tool bar and pop-up menu are included for additional ease of use, and a new alkyl chain tool and a user-defined "R-group" tool have been added to further speed the drawing process.
• MSC Pro includes an enhanced Isotopic Profile utility based on a completely new algorithm that provides essentially unrestricted analyses regardless of the number of polyisotopic atoms present in the structure.
• Includes an enhanced Elemental Formula utility that supports all 79 elements and provides additional analysis and display features. Both the Isotopic Profile and Elemental Formula utilities in MSC Pro include all of the capabilities of the previous stand-alone versions of those utilities.
• Includes a new utility that can automatically digitize a scanned spectrum and import it for use within MSC.
• Includes improved spectrum and printing capabilities.

To begin using the program one would draw in the structure or paste a molecule from Molecular Modeling Pro or ChemSite. The MSC drawing editor is designed to be very simple and easy to use and a variety of preformed rings, functional groups and other structures are available to assist in this process. Once a structure has been drawn, it can be analyzed in a number of ways. The most fundamental operation is manual fragmentation. This is done just as you would do using paper and pencil, but with electronic speed and accuracy. For example, to examine a homolytic break of the bond linking two ring structures, you would simply draw a line through the bond using the mouse; the program will instantly calculate and display the resulting two fragment masses. This instant manual process is interactive and can be repeated as often as desired. Manual fragmentation draws upon your knowledge of likely fragmentation routes to focus your time and effort on the most likely possibilities. There are three different manual fragmentation modes available including a 'free-form' option to accommodate any sort of fragmentation you might wish to examine. Multiple and sub-fragmentations of compounds can also be examined, and the display can be instantly swiched between nominal and accurate mass resolution.

Autofragmentation results are only a mouse-click away. Results can be compared with the actual mass spectrum, either imported as an ASCII file or recreated within MSC; also, fragment isotope profiles can be instantly calculated and displayed; additional possible fragments including major rearrangement products such as McLafferty or tropylium ions can be identified, etc.

(Requires 32 bit WINDOWS operating system)