A Fully Automated Peak Picking and Integration Algorithm for Mass Spectral Data

摘要

A numerical algorithm is described that accurately locates and calculates the area beneath peaks from real mass spectral data using only reproducible mathematical operations and no user-selected parameters. Such a fully automated algorithm was required for rapid and repeatable processing of mass spectral data containing hundreds of peaks. By working without any user input, it both saves operator time and eliminates operator bias. The first criterion is desirable when processing large amounts of data (for example in proteomics research). The second criterion is necessary to the Polymer Division's goal of creating an absolute molecular mass distribution synthetic polymer Standard Reference Material where operator bias in the data analysis cannot be tolerated.