Detecting trace components in liquid chromatography/mass spectrometry data sets with two-dimensional wavelets

Duane C. Compton; Robert R. Snapp

doi:10.1117/12.732910

2 October 2007 Detecting trace components in liquid chromatography/mass spectrometry data sets with two-dimensional wavelets

Duane C. Compton, Robert R. Snapp

Author Affiliations +

Proceedings Volume 6763, Wavelet Applications in Industrial Processing V; 67630P (2007) https://doi.org/10.1117/12.732910
Event: Optics East, 2007, Boston, MA, United States

Abstract

TWiGS (two-dimensional wavelet transform with generalized cross validation and soft thresholding) is a novel algorithm for denoising liquid chromatography-mass spectrometry (LC-MS) data for use in "shot-gun" proteomics. Proteomics, the study of all proteins in an organism, is an emerging field that has already proven successful for drug and disease discovery in humans. There are a number of constraints that limit the effectiveness of liquid chromatography-mass spectrometry (LC-MS) for shot-gun proteomics, where the chemical signals are typically weak, and data sets are computationally large. Most algorithms suffer greatly from a researcher driven bias, making the results irreproducible and unusable by other laboratories. We thus introduce a new algorithm, TWiGS, that removes electrical (additive white) and chemical noise from LC-MS data sets. TWiGS is developed to be a true two-dimensional algorithm, which operates in the time-frequency domain, and minimizes the amount of researcher bias. It is based on the traditional discrete wavelet transform (DWT), which allows for fast and reproducible analysis. The separable two-dimensional DWT decomposition is paired with generalized cross validation and soft thresholding. The Haar, Coiflet-6, Daubechie-4 and the number of decomposition levels are determined based on observed experimental results. Using a synthetic LC-MS data model, TWiGS accurately retains key characteristics of the peaks in both the time and m/z domain, and can detect peaks from noise of the same intensity. TWiGS is applied to angiotensin I and II samples run on a LC-ESI-TOF-MS (liquid-chromatography-electrospray-ionization) to demonstrate its utility for the detection of low-lying peaks obscured by noise.

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Duane C. Compton and Robert R. Snapp "Detecting trace components in liquid chromatography/mass spectrometry data sets with two-dimensional wavelets", Proc. SPIE 6763, Wavelet Applications in Industrial Processing V, 67630P (2 October 2007); https://doi.org/10.1117/12.732910

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