Journal
ANALYTICAL CHEMISTRY
Volume 90, Issue 12, Pages 7635-7643Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.analchem.8b01482
Keywords
-
Categories
Funding
- National Natural Science Foundation of China [21435006, 21575140, 21675154, 21775147, 81472374]
- National Key Research and Development Program of China [2017YFC0906900]
Ask authors/readers for more resources
Identification of the metabolites is an essential step in metabolomics study to interpret the regulatory mechanism of pathological and physiological processes. However, it is still difficult in LC-MSn-based studies because of the complexity of mass spectrometry, chemical diversity of metabolites, and deficiency of standards database. In this work, a comprehensive strategy is developed for accurate and batch metabolite identification in nontargeted metabolomics studies. First, a well-defined procedure was applied to generate reliable and standard LC-MS2 data, including t(R), MS1, and MS2 information at a standard operational procedure. An in-house database including about 2000 metabolites was constructed and used to identify the metabolites in nontargeted metabolic profiling by retention time calibration using internal standards, precursor ion alignment and ion fusion, auto-MS2 information extraction and selection, and database batch searching and scoring. As an application example, a pooled serum sample was analyzed to deliver the strategy, and 202 metabolites were identified in the positive ion mode. It shows our strategy is useful for LC-MSn-based nontargeted metabolomics study.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available