TOFwave: reproducibility in biomarker discovery from time-of-flight mass spectrometry data

Mol Biosyst. 2012 Nov;8(11):2845-9. doi: 10.1039/c2mb25223f. Epub 2012 Aug 9.

Abstract

Many are the sources of variability that can affect reproducibility of disease biomarkers from time-of-flight (TOF) Mass Spectrometry (MS) data. Here we present TOFwave, a complete software pipeline for TOF-MS biomarker identification, that limits the impact of parameter tuning along the whole chain of preprocessing and model selection modules. Peak profiles are obtained by a preprocessing based on Continuous Wavelet Transform (CWT), coupled with a machine learning protocol aimed at avoiding selection bias effects. Only two parameters (minimum peak width and a signal to noise cutoff) have to be explicitly set. The TOFwave pipeline is built on top of the mlpy Python package. Examples on Matrix-Assisted Laser Desorption and Ionization (MALDI) TOF datasets are presented. Software prototype, datasets and details to replicate results in this paper can be found at http://mlpy.sf.net/tofwave/.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Mass Spectrometry / methods*
  • Software*
  • Spectrometry, Mass, Matrix-Assisted Laser Desorption-Ionization / methods