Efficient Calculation of Accurate Masses of Isotopic Peaks

Efficient Calculation of Accurate Masses of Isotopic Peaks

This paper presents a new method for calculating accurate masses of isotopic peaks. It is based on breaking the calculation into a binary series of calculations. The molecule is built up by a series of such calculations. At each step the accurate masses are calculated as a probability weighted sum o...

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Veröffentlicht in:Journal of the American Society for Mass Spectrometry 2006-03, Vol.17 (3), p.415-419
Hauptverfasser: Rockwood, Alan L., Haimi, Perttu
Format: Artikel
Sprache:eng
Schlagworte:
Algorithms
Analytical chemistry
CALCULATION METHODS
Chemistry
Computer Simulation
Exact sciences and technology
INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND TECHNOLOGY
MASS
Mass spectrometry
Mass Spectrometry - methods
Mathematical analysis
Models, Chemical
Models, Molecular
Molecular Weight
MOLECULES
PEAKS
Radioisotopes - analysis
Radioisotopes - chemistry
Reproducibility of Results
Sensitivity and Specificity
Spectrometric and optical methods
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Beschreibung
Zusammenfassung:This paper presents a new method for calculating accurate masses of isotopic peaks. It is based on breaking the calculation into a binary series of calculations. The molecule is built up by a series of such calculations. At each step the accurate masses are calculated as a probability weighted sum of the masses of the contributing peaks. The method is computationally efficient and accurate for both mass and relative abundance.
ISSN:1044-0305
1879-1123
DOI:10.1016/j.jasms.2005.12.001