Mass Spec Calculator Pro is a free Windows program to assist in the interpretation of unknown GC/MS spectra. Chemical structures can be drawn on screen, read from molfiles or pasted from a SMILES string and then interactively fragmented as desired by breaking selected bonds, with the resulting masses and compositions displayed in each case. Both manual and autofragmentation can be used, and autofragmented results can be compared with a known mass spectrum.
The program 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 the automated digitizing of graphic spectrum images to a mass-intensity list for further analysis. Mass Spec Calculator Pro is designed for seamless integration with the NIST MSSearch program and either the full or free demo NIST Library, and both structures and spectra can be searched directly. A chemical structure and potential mass spectrum can also be sent to the NIST MSInterpreter utility for additional analysis, and the current structure on screen can be sent with a single click to PubChem for access to the detailed information available on that site. Full helpfiles are provided and support is available as needed.
Comments