| 摘要 |
A method for analyzing data from a mass spectrometer comprising acquiring raw profile mode data containing one or more ions and their isotopes in a mass spectral range; calculating theoretical isotope distributions for all ions of interest including native or labeled ions based on their molecular composition; convoluting the theoretical isotope distributions with target peak shape function specified during instrument calibration, actual peak shape functions, or approximated peak shape functions, to obtain theoretical isotope profiles for all ions; constructing a peak component matrix of relevant theoretical isotope profiles included as peak components; performing a weighted multiple linear regression between the profile mode data and the peak component matrix; and reporting regression coefficients as relative concentrations for each of the ions, or ranking these ions based on fitting statistics as search results. A mass spectrometer system (Fig. 1) operating in accordance with the method. Medium having computer code for operating the spectrometer. |
