an integrated workflow for robust alignment and simplified quantitative analysis of nmr spectrometry data一个集成的工作流健壮的对齐和简化的nmr谱数据的定量分析.pdfVIP

Vu et al. BMC Bioinformatics 2011, 12:405 /1471-2105/12/405 METHODOLOGY ARTICLE Open Access An integrated workflow for robust alignment and simplified quantitative analysis of NMR spectrometry data 1,4* 2,5 1 3 3 3 Trung N Vu , Dirk Valkenborg , Koen Smets , Kim A Verwaest , Roger Dommisse , Filip Lemière , Alain Verschoren1, Bart Goethals1 and Kris Laukens1,4 Abstract Background: Nuclear magnetic resonance spectroscopy (NMR) is a powerful technique to reveal and compare quantitative metabolic profiles of biological tissues. However, chemical and physical sample variations make the analysis of the data challenging, and typically require the application of a number of preprocessing steps prior to data interpretation. For example, noise reduction, normalization, baseline correction, peak picking, spectrum alignment and statistical analysis are indispensable components in any NMR analysis pipeline. Results: We introduce a novel suite of informatics tools for the quantitative analysis of NMR metabolomic profile data. The core of the processing cascade is a novel peak alignment algorithm, called hierarchical Cluster-based Peak Alignment (CluPA). The algorithm aligns a target spectrum to the reference spectrum in a top-down fashion by building a hierarchical cluster tree from peak lists of reference and target spectra and then dividing the spectra into smaller segments based on the most distant clusters of the tree. To reduce the computational time to estimate the spectral misalignment, the method makes use of Fast Fourier Transformation (FFT) cross-correlation. Since the method returns a high-quality alignment, we can propose a simple methodology to study the variability of the NMR spectra. For each align