title: Isotopic compositions and accurate masses of single isotopic peaks.
abstract: This paper presents and proves an algorithm to calculate the isotopic composition of individual (nominal) isotopic peaks. From this information one can calculate the accurate masses of isotopic peaks. This opens the way to use accurate mass measurements to determine chemical compositions of compounds using non-mono-isotopic peaks. The algorithm is computationally efficient and rigorously correct in the absence of roundoff error. Highly effective error correction strategies are described to detect and correct computational errors arising in practical calculations. Results from theoretical calculations of isotopic masses for a krypton inclusion complex agreed well with experimental measurements.
authors.affiliation: ARUP Institute for Clinical and Experimental Pathology, Salt Lake City, Utah 84108, USA. rockwoal@arupllab.com
authors.forename: Alan L
authors.initials: AL
authors.lastname: Rockwood
authors.forename: Jordan R
authors.initials: JR
authors.lastname: Van Orman
authors.forename: David V
authors.initials: DV
authors.lastname: Dearden
mesh_terms: D000465:Algorithms; D007554:Isotopes / Q000032:analysis*; D013058:Mass Spectrometry / Q000379:methods*; D015203:Reproducibility of Results; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods
chemical_list: D007554:Isotopes