Method for Converting Mass Spectral Libraries into Accurate Mass Spectral Libraries

摘要

At least one product ion mass spectrum produced by a tandem mass spectrometer is received. A chemical structure of a compound that corresponds to the at least one product ion mass spectrum is received. One or more elemental compositions are assigned to at least one peak in the at least one product ion spectrum based on the chemical structure using the processor. At least one elemental composition of the one or more assigned elemental compositions is selected for the at least one peak using the processor. The mass of the at least one peak is converted to the mass of the selected at least one elemental composition using the processor, producing a product ion mass spectrum with higher mass accuracy.

主权项

1. A system for converting product ion mass spectra to product ion mass spectra with higher mass accuracy, comprising:
a processor that
receives at least one product ion mass spectrum produced by a tandem mass spectrometer,receives a chemical structure of a compound that corresponds to the at least one product ion mass spectrum,assigns one or more elemental compositions to at least one peak in the at least one product ion spectrum based on the chemical structure,selects at least one elemental composition of the one or more assigned elemental compositions for the at least one peak, andconverts the mass of the at least one peak to the mass of the selected at least one elemental composition, producing a product ion mass spectrum with higher mass accuracy.