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Computation of Isotopic Peak Center-Mass Distribution by Fourier Transform

2012; American Chemical Society; Volume: 84; Issue: 16 Linguagem: Inglês

10.1021/ac301296a

1520-6882

Jorge Fernández-de-Cossio-Díaz, Jorge Fernández‐de‐Cossio,

Metabolomics and Mass Spectrometry Studies

We derive a new efficient algorithm for the computation of the isotopic peak center-mass distribution of a molecule. With the use of Fourier transform techniques, the algorithm accurately computes the total abundance and average mass of all the isotopic species with the same number of nucleons. We evaluate the performance of the method with 10 benchmark proteins and other molecules; results are compared with BRAIN, a recently reported polynomial method. The new algorithm is comparable to BRAIN in accuracy and superior in terms of speed and memory, particularly for large molecules. An implementation of the algorithm is available for download.