期刊
MASS SPECTROMETRY REVIEWS
卷 -, 期 -, 页码 -出版社
WILEY
DOI: 10.1002/mas.21794
关键词
identification confidence levels; mass spectrometry imaging; metabolomics; molecular annotation; molecular identification; software
类别
资金
- Spanish Ministry of Economy and Competitivity [RTI2018-096061-B-100]
- European Union [713679]
- Universitat Rovira i Virgili (URV)
- Universitat Rovira i Virgili [PRE2019-089374]
- Agency for Management of University and Research Grants of the Generalitat de Catalunya (AGAUR) [2018 BP 00188]
This review discusses experimental strategies and bioinformatics tools for annotating and identifying compounds in MSI experiments. It covers the influence of sample preparation and acquisition process on annotation and identification, reviews twelve software tools, and offers perspectives on current needs in the MSI community.
Mass spectrometry imaging (MSI) has become a widespread analytical technique to perform nonlabeled spatial molecular identification. The Achilles' heel of MSI is the annotation and identification of molecular species due to intrinsic limitations of the technique (lack of chromatographic separation and the difficulty to apply tandem MS). Successful strategies to perform annotation and identification combine extra analytical steps, like using orthogonal analytical techniques to identify compounds; with algorithms that integrate the spectral and spatial information. In this review, we discuss different experimental strategies and bioinformatics tools to annotate and identify compounds in MSI experiments. We target strategies and tools for small molecule applications, such as lipidomics and metabolomics. First, we explain how sample preparation and the acquisition process influences annotation and identification, from sample preservation to the use of orthogonal techniques. Then, we review twelve software tools for annotation and identification in MSI. Finally, we offer perspectives on two current needs of the MSI community: the adaptation of guidelines for communicating confidence levels in identifications; and the creation of a standard format to store and exchange annotations and identifications in MSI.
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