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Becker CH, Kumar P, Jones T, et al. Nonparametric mass calibration using hundreds of internal calibrants. Anal Chem. 2007;79(4):1702-7doi: 10.1021/ac061359u.
Becker, C. H., Kumar, P., Jones, T., & Lin, H. (2007). Nonparametric mass calibration using hundreds of internal calibrants. Analytical chemistry, 79(4), 1702-7. https://doi.org/10.1021/ac061359u
Becker, Christopher H, et al. "Nonparametric mass calibration using hundreds of internal calibrants." Analytical chemistry vol. 79,4 (2007): 1702-7. doi: https://doi.org/10.1021/ac061359u
Becker CH, Kumar P, Jones T, Lin H. Nonparametric mass calibration using hundreds of internal calibrants. Anal Chem. 2007 Feb 15;79(4):1702-7. doi: 10.1021/ac061359u. PMID: 17297976.
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Anal Chem. 2007 Feb 15;79(4):1702-7. doi: 10.1021/ac061359u.

Nonparametric mass calibration using hundreds of internal calibrants.

Analytical chemistry

Christopher H Becker, Praveen Kumar, Ted Jones, Hua Lin

Affiliations

  1. PPD, Inc., 1505 O'Brien Drive, Menlo Park, California 94025, USA. [email protected]

PMID: 17297976 DOI: 10.1021/ac061359u

Abstract

In situations where many molecular ions (>100) can be identified to the level of their elemental composition, such as in proteomics, metabolomics, and glycomics, a final mass calibration is possible for every sample without reliance on any analytical description of instrument behavior. This is achieved by applying a nonparametric calibration curve determined from the difference in observed, centroided m/z values of the known, internal calibrant molecular ions versus that calculated from their elemental compositions, over the m/z range. In examples here, proteomic data are examined for two sets of samples of complex mixtures composed of tryptic peptides from human and mouse blood proteins using high-resolution time-of-flight mass spectra from on-line liquid chromatography-mass spectrometry experiments. Resultant, postcalibration median absolute value mass errors and root-mean-square errors for peptides between 300 and 1100 m/z for many samples ranged from 3.1 to 4.4 and 5.2 to 6.9 ppm, respectively. The method may be applied to other types of mass spectrometers.

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