CAMERA: An integrated strategy for compound spectra extraction and annotation of LC/M

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CAMERA: An integrated strategy for compound spectra extraction and annotation of LC/MS data sets.

Anal Chem. 2011 Nov 23;

Authors: Kuhl C, Tautenhahn R, Bottcher C, Larson TR, Neumann S

Abstract
Mass spectrometry coupled to liquid chromatography is routinely used for metabolomic experiments. In contrast to the fairly routine and automated data acquisition steps, subsequent compound annotation and identification require extensive manual analysis and thus form a major bottle neck in data interpretation. Here we present CAMERA, a Bioconductor package integrating algorithms to extract compound spectra, annotate isotope and adduct peaks, and propose the accurate compound mass even in highly complex data. To evaluate the algorithms, we compared the annotation of CAMERA against a manually defined annotation for a mixture of known compounds spiked into a complex matrix at different concentrations. CAMERA successfully extracted accurate masses for 89.7% and 90.3% of the annotatable compounds in positive and negative ion mode, respectively. Furthermore, we present a novel annotation approach that combines spectral information of data acquired in opposite ion modes to further improve the annotation rate. We demonstrate the utility of CAMERA in two different easily adoptable plant metabolomics experiments, where the application of CAMERA drastically reduced the amount of manual analysis.


PMID: 22111785 [PubMed - as supplied by publisher]



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