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 of the masses of the contributing peaks. The method is computationally efficient and accurate for both mass and relative abundance.
Rockwood
Alan L
AL
ARUP Institute for Clinical and Experimental Pathology, Salt Lake City, Utah 84108, USA. rockwoal@aruplab.com
Haimi
Perttu
P
D000465:Algorithms; D003198:Computer Simulation; D013058:Mass Spectrometry / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D008970:Molecular Weight; D011868:Radioisotopes / Q000032:analysis* / Q000737:chemistry*; D015203:Reproducibility of Results; D012680:Sensitivity and Specificity
D011868:Radioisotopes