1. MassSpectator: Fully automated peak picking and integration.
- Author
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Wallace, William E., Kearsley, Anthony J., and Guttman, Charles M.
- Subjects
- *
ALGORITHMS , *MASS spectrometry , *ALGEBRA , *MATHEMATICS , *SPECTRUM analysis , *NUCLEAR spectroscopy - Abstract
MassSpectator is a novel suite of numerical algorithms that accurately locates and calculates the area beneath peaks from real mass spectral data by using only reproducible mathematical operations. It requires no user-selected parameters but does require a background spectrum to determine instrumental noise. Such a fully automated algorithm is useful for rapid and repeatable processing of mass spectral data containing hundreds of peaks. MassSpectator represents a first attempt to create an unbiased method using time series segmentation to analyze mass spectral data.
- Published
- 2004
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