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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