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A Numerical Method for Mass Spectral Data Analysis



Anthony J. Kearsley, William E. Wallace, Javier Bernal, Charles M. Guttman


The new generation of mass spectrometers produces an astonishing amount of high-quality data in a brief period of time leading to inevitable data analysis bottlenecks. Automated data analysis algorithms are required for rapid and repeatable processing of mass spectra containing hundreds of peaks, the part of the spectra containing information.New algorithms must work with minimal user input, both to save operator time and to eliminate inevitable operator bias. Toward this end an accurate mathematical algorithm is presented that automatically locates and calculates the area beneath peaks. Promising numerical performance of this algorithm on raw data is presented.
Applied Mathematics Letters


algorithm, data analysis, mass spectrometry


Kearsley, A. , Wallace, W. , Bernal, J. and Guttman, C. (2005), A Numerical Method for Mass Spectral Data Analysis, Applied Mathematics Letters, [online], (Accessed April 23, 2024)
Created January 31, 2005, Updated August 6, 2018