Alignment of high resolution mass spectra: development of a heuristic approach for metabolomics

作者：Kazmi Saira A; Ghosh Samiran; Shin Dong Guk; Hill Dennis W; Grant David F^*

来源：Metabolomics, 2006, 2(2): 75-83.

DOI：10.1007/s11306-006-0021-7

• mass spectrometry
• alignment
• clustering
• preprocessing

One of the challenges of using mass spectrometry for metabolomic analyses of samples consisting of thousands of compounds is that of peak identification and alignment. This paper addresses the issue of aligning mass spectral data from different samples in m/z measurement error into consideration order to determine average component m/z peak values. The alignment scheme developed takes the instrument m/z measurement into consideration in order to heuristically align two or more samples using a technique comparable to automated visual inspection and alignment. The results obtained using mass spectral profiles or replicate human urine samples suggest that this heuristic alignment approach is more efficient than other approaches using hierarchical clustering algorithms. The output consists of an average MP and intensity value for the spectral components together with the number of matches from the different samples. One of the major advantages of using this alignment strategy is that it eliminates the boundary problem that occurs when using predetermined fixed bins to identify and combine peaks for averaging and the efficient runtime allows large datasets to be processed quickly.

• 出版日期2006-6