METHODS FOR CALIBRATING MASS SPECTROMETRY (MS) AND OTHER INSTRUMENT SYSTEMS AND FOR PROCESSING MS AND OTHER DATA

摘要

A method for obtaining at least one calibration filter for a Mass Spectrometry(MS) instrument system. Measured isotope peak cluster data in a mass spectralrange is obtained for a given calibration standard. Relative isotopeabundances and actual mass locations of isotopes corresponding thereto arecalculated for the given calibration standard. Mass spectral target peak shapefunctions centered within respective mass spectral ranges are specified.Convolution operations are performed between the calculated relative isotopeabundances and the mass spectral target peak shape functions to formcalculated isotope peak cluster data. A deconvolution operation is performedbetween the measured isotope peak cluster data and the calculated isotope peakcluster data after the convolution operations to obtain the at least onecalibration filter. Provisions are made for normalizing peak widths, combininginternal and external calibration, and using selected measured peaks asstandards. Aspects of the methods are applied to other analytical instruments.