Exact-mass spectra and common calculations related to mass spectrometry
An essential toolkit of 11 programs for the mass spectrometrist, Mass Spec (MS)Tools process exact-mass spectra and perform common calculations related to mass spectrometry. Display and processing functions are intended to make use of exact-mass data, but integer mass spectra can also be displayed.
Listed below are brief descriptions of each program
MS Tools includes
Elemental Composition Workshop
Individual masses or an entire high resolution mass spectrum may be rendered to generate a list of elemental compositions that can be used to assist spectral interpretation or to search NIST or other nominal mass spectral libraries for compound identification.
Calculate elemental compositions from exact masses, isotopic abundances, or both. This utility has a direct link to the NIST MS Search Program if present and will search for the best match based on the number of synonyms and presences in other databases.
Search From List
Search exact-mass spectra against your own custom mass spectral database or identify components in a complex spectrum by exact mass measurements. Lists are easily created in comma-delimited text or Microsoft Excel format.
Mass Spec Periodic Table
A periodic table with information that is relevant to mass spectrometry. Clicking on an element produces a graphical display of the isotopic abundances for that element along with a table of exact masses and abundances for each element.
MassSpec To Metafile
Generate vector graphic (metafile) displays from mass spectra or mass chromatogram files saved in text format. The output can be imported into reports, presentations, or graphic editors for preparing publication-quality figures.
Isotope Ratio Calculator
A means for simulating the isotopic abundances and masses average mass and the appearance of single-charge or multiple-charge isotopic clusters at any given resolving power. Supports isotope enrichment calculations and simulates overlapping isotopic distributions.
Mass Series Calculator
Useful for calculating reference tables based on polymers or clusters with repeating subunits. The program can also calculate ionic clusters and multiple-charge ions (including multimers).
Simple ESI Calculator
Calculate multiple-charge ion m/z’s for a given composition, or estimate molecular weight from two successive charge states or a measured m/z and a known adduct.
Interactive Peak Integrator
Permits manual peak integration for text-format chromatograms or peaks in a segment of a mass spectrum.
Interactively view the relationship between parts-per-million, resolving power, and mass differences.
Batch Composition to Mass Converter
Rapid calculation of monoisotopic average, nominal, and/or lowest m/z for large compound lists. Convert thousands of elemental compositions in spreadsheet form within seconds.
Subtract one elemental composition from another and view the resultant composition and masses for each composition.