A simple algorithm improves mass accuracy to 50-100 ppm for delayed extraction linear MALDI-TOF mass spectrometry

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A simple mathematical technique for improving mass calibration accuracy of linear delayed extraction matrix assisted laser desorption ionization time-of-flight mass spectrometry (DE MALDI-TOF MS) spectra is presented. The method involves fitting a parabola to a plot of Dm vs. mass data where Dm is the difference between the theoretical mass of calibrants and the mass obtained from a linear relationship between the square root of m/z and ion time of flight. The quadratic equation that describes the parabola is then used to correct the mass of unknowns by subtracting the deviation predicted by the quadratic equation from measured data. By ... continued below

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Hack, Christopher A. & Benner, W. Henry October 31, 2001.

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A simple mathematical technique for improving mass calibration accuracy of linear delayed extraction matrix assisted laser desorption ionization time-of-flight mass spectrometry (DE MALDI-TOF MS) spectra is presented. The method involves fitting a parabola to a plot of Dm vs. mass data where Dm is the difference between the theoretical mass of calibrants and the mass obtained from a linear relationship between the square root of m/z and ion time of flight. The quadratic equation that describes the parabola is then used to correct the mass of unknowns by subtracting the deviation predicted by the quadratic equation from measured data. By subtracting the value of the parabola at each mass from the calibrated data, the accuracy of mass data points can be improved by factors of 10 or more. This method produces highly similar results whether or not initial ion velocity is accounted for in the calibration equation; consequently, there is no need to depend on that uncertain parameter when using the quadratic correction. This method can be used to correct the internally calibrated masses of protein digest peaks. The effect of nitrocellulose as a matrix additive is also briefly discussed, and it is shown that using nitrocellulose as an additive to a CHCA matrix does not significantly change initial ion velocity but does change the average position of ions relative to the sample electrode at the instant the extraction voltage is applied.

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OSTI as DE00836655

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  • Journal Name: Rapid Communication In Mass Spectrometry; Journal Volume: 16; Journal Issue: 13; Other Information: Submitted to Rapid Communication In Mass Spectrometry: Volume 16, No.13; Journal Publication Date: 2002

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  • Report No.: LBNL--49060
  • Grant Number: AC03-76SF00098
  • Office of Scientific & Technical Information Report Number: 836655
  • Archival Resource Key: ark:/67531/metadc777425

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  • October 31, 2001

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  • Dec. 3, 2015, 9:30 a.m.

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  • April 4, 2016, 4:30 p.m.

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Hack, Christopher A. & Benner, W. Henry. A simple algorithm improves mass accuracy to 50-100 ppm for delayed extraction linear MALDI-TOF mass spectrometry, article, October 31, 2001; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc777425/: accessed May 24, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.