Chemical Information from Computer-Processed High Resolution Mass Spectral Data. Correction of Intensities and Conversion from Isotopic Species to Equivalent Chemical Species.

摘要

A significant reduction in the number of possible formulas corresponding to peaks in a high-resolution mass spectrum is achieved by converting the isotopic formulas to a single chemically equivalent formula. A weighting factor derived from the correlation of a given formula with the rest of the spectrum is used to delete all but the most significant formulas. For the test cases examined, the odd-electron species with the highest weighting factor has usually been found to correspond to the correct molecular ion, when the molecular ion intensity was greater than the mass spectrometer detection limits. (Author)