RAMSY: Ratio Analysis of Mass Spectrometry to Improve Compound Identification
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2013-11-19
Autores
Gu, Haiwei
Gowda, G. A. Nagana
Neto, Fausto Carnevale [UNESP]
Opp, Mark R.
Raftery, Daniel
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Amer Chemical Soc
Resumo
The complexity of biological samples poses a major challenge for reliable compound identification in mass spectrometry (MS). The presence of interfering compounds that cause additional peaks in the spectrum can make interpretation and assignment difficult. To overcome this issue, new approaches are needed to reduce complexity and simplify spectral interpretation. Recently, focused on unknown metabolite identification, we presented a new approach, RANSY (ratio analysis of nuclear magnetic resonance spectroscopy; Anal. Chem. 2011, 83, 7616-7623), which extracts the signals related to the same metabolite based on peak intensity ratios. On the basis of this concept, we present the ratio analysis of mass spectrometry (RAMSY) method, which facilitates improved compound identification in complex MS spectra. RAMSY works on the principle that, under a given set of experimental conditions, the abundance/intensity ratios between the mass fragments from the same metabolite are relatively constant. Therefore, the quotients of average peak ratios and their standard deviations, generated using a small set of MS spectra from the same ion chromatogram, efficiently allow the statistical recovery of the metabolite peaks and facilitate reliable identification. RAMSY was applied to both gas chromatography/MS and liquid chromatography tandem MS (LC-MS/MS) data to demonstrate its utility. The performance of RAMSY is typically better than the results from correlation methods. RAMSY promises to improve unknown metabolite identification for MS users in metabolomics or other fields.
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Analytical Chemistry. Washington: Amer Chemical Soc, v. 85, n. 22, p. 10771-10779, 2013.