Rapid Calculation of Isotope Distributions

A new method for calculating isotope distributions starting from a molecular formula and elemental isotopic abundances is described. The algorithm uses Fourier transform methods to do the multiple convolutions required to calculate molecular isotope distributions.

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Bibliographische Detailangaben
Veröffentlicht in:	Analytical Chemistry (Washington) 1995-08, Vol.67 (15), p.2699-2704
Hauptverfasser:	Rockwood, Alan L, Van Orden, Steven L, Smith, Richard D
Format:	Artikel
Sprache:	eng
Schlagworte:	40 CHEMISTRY ALGORITHMS Analytical chemistry CALCULATION METHODS Chemistry DNA Exact sciences and technology General, instrumentation ISOTOPES MATHEMATICS, COMPUTERS, INFORMATION SCIENCE, MANAGEMENT, LAW, MISCELLANEOUS MOLECULAR WEIGHT POLYNOMIALS QUANTITATIVE CHEMICAL ANALYSIS
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Beschreibung
Zusammenfassung:	A new method for calculating isotope distributions starting from a molecular formula and elemental isotopic abundances is described. The algorithm uses Fourier transform methods to do the multiple convolutions required to calculate molecular isotope distributions.
ISSN:	0003-2700 1520-6882
DOI:	10.1021/ac00111a031