Efficient calculation of accurate masses of isotopic peaks. Rockwood, A. L & Haimi, P. J Am Soc Mass Spectrom, 17(3):415–419, 2006. doi abstract bibtex 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.
@Article{rockwood06efficient,
author = {Alan L Rockwood and Perttu Haimi},
title = {Efficient calculation of accurate masses of isotopic peaks},
journal = {J Am Soc Mass Spectrom},
year = {2006},
volume = {17},
number = {3},
pages = {415--419},
abstract = {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.},
doi = {10.1016/j.jasms.2005.12.001},
file = {RockwoodHaimi_EfficientCalculationAccurateMass_JASMS_2006.pdf:2006/RockwoodHaimi_EfficientCalculationAccurateMass_JASMS_2006.pdf:PDF},
keywords = {MS; Mass Spectrometry; computational MS; isotope distribution; isotope pattern; simulation; TrACReview},
owner = {Sebastian},
pmid = {16458531},
timestamp = {2010.11.08},
}
Downloads: 0
{"_id":"ufupFcMz3HuRLN8BN","bibbaseid":"rockwood-haimi-efficientcalculationofaccuratemassesofisotopicpeaks-2006","authorIDs":[],"author_short":["Rockwood, A. L","Haimi, P."],"bibdata":{"bibtype":"article","type":"article","author":[{"firstnames":["Alan","L"],"propositions":[],"lastnames":["Rockwood"],"suffixes":[]},{"firstnames":["Perttu"],"propositions":[],"lastnames":["Haimi"],"suffixes":[]}],"title":"Efficient calculation of accurate masses of isotopic peaks","journal":"J Am Soc Mass Spectrom","year":"2006","volume":"17","number":"3","pages":"415–419","abstract":"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.","doi":"10.1016/j.jasms.2005.12.001","file":"RockwoodHaimi_EfficientCalculationAccurateMass_JASMS_2006.pdf:2006/RockwoodHaimi_EfficientCalculationAccurateMass_JASMS_2006.pdf:PDF","keywords":"MS; Mass Spectrometry; computational MS; isotope distribution; isotope pattern; simulation; TrACReview","owner":"Sebastian","pmid":"16458531","timestamp":"2010.11.08","bibtex":"@Article{rockwood06efficient,\n author = {Alan L Rockwood and Perttu Haimi},\n title = {Efficient calculation of accurate masses of isotopic peaks},\n journal = {J Am Soc Mass Spectrom},\n year = {2006},\n volume = {17},\n number = {3},\n pages = {415--419},\n abstract = {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.},\n doi = {10.1016/j.jasms.2005.12.001},\n file = {RockwoodHaimi_EfficientCalculationAccurateMass_JASMS_2006.pdf:2006/RockwoodHaimi_EfficientCalculationAccurateMass_JASMS_2006.pdf:PDF},\n keywords = {MS; Mass Spectrometry; computational MS; isotope distribution; isotope pattern; simulation; TrACReview},\n owner = {Sebastian},\n pmid = {16458531},\n timestamp = {2010.11.08},\n}\n\n","author_short":["Rockwood, A. L","Haimi, P."],"key":"rockwood06efficient","id":"rockwood06efficient","bibbaseid":"rockwood-haimi-efficientcalculationofaccuratemassesofisotopicpeaks-2006","role":"author","urls":{},"keyword":["MS; Mass Spectrometry; computational MS; isotope distribution; isotope pattern; simulation; TrACReview"],"metadata":{"authorlinks":{}}},"bibtype":"article","biburl":"https://git.bio.informatik.uni-jena.de/fleisch/literature/raw/master/group-literature.bib","creationDate":"2019-11-19T16:50:42.577Z","downloads":0,"keywords":["ms; mass spectrometry; computational ms; isotope distribution; isotope pattern; simulation; tracreview"],"search_terms":["efficient","calculation","accurate","masses","isotopic","peaks","rockwood","haimi"],"title":"Efficient calculation of accurate masses of isotopic peaks","year":2006,"dataSources":["C5FtkvWWggFfMJTFX"]}