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. Author manuscript; available in PMC: 2009 Feb 1.

Published in final edited form as: Anal Chem. 2007 Dec 29;80(3):693–706. doi: 10.1021/ac701863d

Outline of the algorithm for minimizing the systematic component of mass measurement error residuals based on elution time, m/z, ion intensities and TIC. The objective of the algorithm is to minimize the average error within a predefined error tolerance window using the projection pursuit regression approach. (A) Main iteration loop for minimization of the MAE value. (B) Variation of the hill climbing optimization algorithm for finding the optimal linear combination of the explanatory variables. This function is declared as FindOptimalProjection in the main iteration loop.

Outline of the algorithm for minimizing the systematic component of mass measurement error residuals based on elution time, m/z, ion intensities and TIC. The objective of the algorithm is to minimize the average error within a predefined error tolerance window using the projection pursuit regression approach. (A) Main iteration loop for minimization of the MAE value. (B) Variation of the hill climbing optimization algorithm for finding the optimal linear combination of the explanatory variables. This function is declared as FindOptimalProjection in the main iteration loop.