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Technology Description	A multidimensional recalibration approach that utilizes existing information on the likely mixture composition and takes into account conditions of mass measurements and that corrects the mass calibration for binned sets of individual peaks.
Category	Software
PRC	Pacific Northwest National Laboratory
PubMed ID	17165830
Author	Aleksey V. Tolmachev, Matthew E. Monroe, Navdeep Jaitly, Vladislav A. Petyuk, Joshua N. Adkins, and Richard D. Smith
Publication Description	The authors report the mass accuracy improvement obtained for data acquired using a TOF and several FTICR mass spectrometers using a multidimensional recalibration method they developed. The authors show that the multidimensional recalibration better compensates for systematic mass measurement errors and also significantly reduces the mass error spread.
Methodology	Accurate mass measurements can be compromised due to variations that occur in the course of an on-line separation. The authors developed a multidimensional recalibration approach that utilizes existing information on the likely mixture composition, taking into account variable conditions of mass measurements, and that corrects the mass calibration for sets of individual peaks. The multidimensional recalibration approach uses a statistical matching of measured masses often exceeding 105, to a significant number of putative known species likely to be present in the mixture to identify a subset of the detected species that serve as effective calibrants.

National Institute of Allergy and Infectious Disease