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          Mass Spec Calculator Pro 5.1

Welcome to Mass Spec Calculator Pro 5.1, a program designed to assist in the interpretation of GC/MS spectra.  The primary function of this program is to provide for the quick and easy drawing of chemical structures which can then be fragmented as desired.  The most basic fragmentation operation is essentially the same as one would perform using paper and pencil; i.e., first the structure is drawn, and then various fragmentation possibilities are examined by breaking selected bonds.  MSC assists in the process by keeping track of the identity, location and valence state of each atom in the molecule, and by calculating the resulting masses and elemental composition from each fragmentation.  Molecules can also be optionally autofragmented with the result visually matched to a selected mass spectrum.  Structures can be saved and further modified at any time.  MSC Pro can use either its native MSD data files or MOLfiles for reading and saving structures, and can copy and paste both MOLfiles and Smiles strings from or to the Clipboard.

MSC Pro contains additional utilities for the examination of isotope profiles for an ion, for the determination of possible elemental compositions for a given mass, and for digitizing graphic spectrum images for further analysis.  MSC Pro is designed for seamless integration with the NIST MSSearch program and Library if it is available, and will also link directly to PubChem with the current structure on screen as the query item.  If you have not used MSC before, you might want to begin with the 'Quick Start' page which can be accessed by clicking on the following link.

Quick Start

How To Topics ...       

Draw Chemical Structures
Edit Chemical Structures
Fragment Structures
Work with Spectra
Work with Files
Work with MSC Pro and the NIST Library
Work with Utility Programs

Other Topics ...