Ultrahigh Resolution Isotope Distribution Calculations

Authors

  • Alan L. Rockwood,

    Corresponding author
    1. Pacific Northwest National Laboratory, PO Box 999, Battelle Blvd, Richland, WA 99352, USA
    • Pacific Northwest National Laboratory, PO Box 999, Battelle Blvd, Richland, WA 99352, USA
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  • Steven L. Van Orden,

    1. Pacific Northwest National Laboratory, PO Box 999, Battelle Blvd, Richland, WA 99352, USA
    Current affiliation:
    1. Bruker Analytucal Systems Inc., Manning Park, 19 Fortune Drive, Billerica, MA 01821, USA
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  • Richard D. Smith

    1. Pacific Northwest National Laboratory, PO Box 999, Battelle Blvd, Richland, WA 99352, USA
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Abstract

A modification of a previously described Fourier-transform-based algorithm for calculating isotope distributions is presented. It allows one to calculate ultrahigh resolution isotope distributions on computers having limited memory resources and incudes a peak-shape function as an inherent part of the calculation. The method zooms-in on a limited mass range and uses digital filtering to reduce the required array size for the calculation. Alternative methods typically have very unfavorable scaling properties as molecular weight increases, making them unsuitable for this application. At present, the method is probably the only practicable way to calculate ultrahigh resolution isotope distributions of very large molecules using computers having limited memory resources.

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