Comput Math Methods Med - Comparative analysis of mass spectral similarity measures on peak alignment for comprehensive two-dimensional gas chromatography mass spectrometry.

Tópicos

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Resumo

Peak alignment is a critical procedure in mass spectrometry-based biomarker discovery in metabolomics. One of peak alignment approaches to comprehensive two-dimensional gas chromatography mass spectrometry (GC?GC-MS) data is peak matching-based alignment. A key to the peak matching-based alignment is the calculation of mass spectral similarity scores. Various mass spectral similarity measures have been developed mainly for compound identification, but the effect of these spectral similarity measures on the performance of peak matching-based alignment still remains unknown. Therefore, we selected five mass spectral similarity measures, cosine correlation, Pearson's correlation, Spearman's correlation, partial correlation, and part correlation, and examined their effects on peak alignment using two sets of experimental GC?GC-MS data. The results show that the spectral similarity measure does not affect the alignment accuracy significantly in analysis of data from less complex samples, while the partial correlation performs much better than other spectral similarity measures when analyzing experimental data acquired from complex biological samples.

Resumo Limpo

peak align critic procedur mass spectrometrybas biomark discoveri metabolom one peak align approach comprehens twodimension gas chromatographi mass spectrometri gcgcms data peak matchingbas align key peak matchingbas align calcul mass spectral similar score various mass spectral similar measur develop main compound identif effect spectral similar measur perform peak matchingbas align still remain unknown therefor select five mass spectral similar measur cosin correl pearson correl spearman correl partial correl part correl examin effect peak align use two set experiment gcgcms data result show spectral similar measur affect align accuraci signific analysi data less complex sampl partial correl perform much better spectral similar measur analyz experiment data acquir complex biolog sampl

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