Semi-automated data processing of hydrogen exchange mass spectra using HX-Express

J Am Soc Mass Spectrom. 2006 Dec;17(12):1700-3. doi: 10.1016/j.jasms.2006.07.025. Epub 2006 Aug 22.

Abstract

A Microsoft Excel utility, HX-Express, that significantly accelerates the analysis of hydrogen exchange mass spectrometry data is described. HX-Express generates deuterium uptake and peak width plots from peaks in mass spectral data. Data analysis is intentionally semi-automated, requiring that the user find the peaks to be analyzed. The peaks are entered in the form of x, y lists of m/z versus intensity or can be directly imported from Waters MassLynx software. Analysis of data with HX-Express provides the same results as manual data processing but is substantially faster. In addition to speed, HX-Express provides and preserves visual and numeric displays of the analysis process for quality control.

Publication types

  • Evaluation Study
  • Research Support, N.I.H., Extramural

MeSH terms

  • Algorithms*
  • Computer Simulation
  • Deuterium Exchange Measurement / methods*
  • Hydrogen / analysis
  • Hydrogen / chemistry
  • Models, Chemical*
  • Models, Molecular*
  • Reproducibility of Results
  • Sensitivity and Specificity
  • Software*
  • Spectrometry, Mass, Electrospray Ionization / methods*
  • Spectroscopy, Fourier Transform Infrared / methods*
  • User-Computer Interface

Substances

  • Hydrogen