Year: 2017
Type: review
Abstract: Tandem mass spectral library search (MS/MS) is the fastest way to correctly annotate MS/MS spectra from screening small molecules in fields such as environmental analysis, drug screening, lipid analysis, and metabolomics. The confidence in MS/MS‐based annotation of chemical structures is impacted by instrumental settings and requirements, data acquisition modes including data‐dependent and data‐independent methods, library scoring algorithms, as well as post‐curation steps. We critically discuss parameters that influence search results, such as mass accuracy, precursor ion isolation width, intensity thresholds, centroiding algorithms, and acquisition speed. A range of publicly and commercially available MS/MS databases such as NIST, MassBank, MoNA, LipidBlast, Wiley MSforID, and METLIN are surveyed. In addition, software tools including NIST MS Search, MS‐DIAL, Mass Frontier, SmileMS, Mass++, and XCMS 2 to perform fast MS/MS search are discussed. MS/MS scoring algorithms and challenges during compound annotation are reviewed. Advanced methods such as the in silico generation of tandem mass spectra using quantum chemistry and machine learning methods are covered. Community efforts for curation and sharing of tandem mass spectra that will allow for faster distribution of scientific discoveries are discussed.
Source: Mass Spectrometry Reviews
DOI: 10.1002/mas.21535
Language: English
Subfield: Spectroscopy
Field: Chemistry
Domain: Physical Sciences
Open Access status: bronze
Funders: National Science Foundation, Foundation for the National Institutes of Health, American Heart Association, National Institutes of Health, Japan Society for the Promotion of Science, National Science Foundation of Sri Lanka, National Heart, Lung, and Blood Institute, National Institute of Diabetes and Digestive and Kidney Diseases, Division of Chemical, Bioengineering, Environmental, and Transport Systems, Division of Integrative Organismal Systems
Awards: Managing mixotrophic algae cultivation for efficient water treatment and biofuel production, G2346177565, Collaborative Research: Metabolite repair - Uncovering the hidden support system for metabolic networks, G2783587200, West Coast Central Comprehensive Metabolomics Resource Core (WC3MRC), G2919329485, G395712738, G4360657230, G4822450984, G5050595728, G5654429199, METABOLOMICS: Integrating cheminformatic resources for investigating photoautotrophic and mixotrophic metabolism in algae., G5757643674, Genomics of lipidomic phenotypes in a postprandial intervention dietary study, RCN: Integrating and Coordinating a National and International Plant, Algae, and Microbial Metabolomics Research Coordination Network, Genomewide Association Study of Lipid Response to Fenofibrate and Dietary Fat, G6951441708, Collaborative Research: Metabolite damage - A stumbling block for synthetic biology, G8072093752, G8106788609, G8596147609, G9000033486
OpenAlex ID: W2609624643