Metabolomics

Dataset Information

43

Unknown Metabolite Annotation in Mouse Aging using Ion Mobility Collision Cross-Section Atlas (AllCCS)


ABSTRACT:

The metabolome includes not just known but also unknown metabolites; however, metabolite annotation remains the bottleneck in untargeted metabolomics. Ion mobility – mass spectrometry (IM-MS) has emerged as a promising technology by providing multi-dimensional characterizations of metabolites. Here, we curated an ion mobility CCS atlas, namely AllCCS, and developed an integrated strategy for metabolite annotation using known or unknown chemical structures. The AllCCS atlas covers vast chemical structures with >5000 experimental CCS records and ~12 million calculated CCS values for >1.6 million small molecules. We demonstrated the high accuracy and wide applicability of AllCCS with medium relative errors of 0.5-2% for a broad spectrum of small molecules. AllCCS combined with in-silico MS/MS spectra facilitated multi-dimensional match and substantially improved the accuracy and coverage of both known and unknown metabolite annotation from biological samples. Together, AllCCS is a versatile resource that enables confident metabolite annotation, revealing comprehensive chemical and metabolic insights towards biological processes.


Unknown Metabolite Annotation in Mouse Aging assay is reported in the current study MTBLS1622.

Known Metabolite Annotation in Different Biological Samples assays are reported in MTBLS1693.

INSTRUMENT(S): Liquid Chromatography MS - positive - hilic

SUBMITTER: Zhiwei Zhou  

PROVIDER: MTBLS1622 | MetaboLights | 2020-07-28

REPOSITORIES: MetaboLights

Dataset's files

Source:
Action DRS
MTBLS1622 Other
036W_01_MA-d3-c3_SR.cef Other
036W_01_MA-d3-c3_SR.d.zip Other
036W_02_MA-d3-c3_SR.cef Other
036W_02_MA-d3-c3_SR.d.zip Other
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Publications

Ion mobility collision cross-section atlas for known and unknown metabolite annotation in untargeted metabolomics.

Zhou Zhiwei Z   Luo Mingdu M   Chen Xi X   Yin Yandong Y   Xiong Xin X   Wang Ruohong R   Zhu Zheng-Jiang ZJ  

Nature communications 20200828 1


The metabolome includes not just known but also unknown metabolites; however, metabolite annotation remains the bottleneck in untargeted metabolomics. Ion mobility - mass spectrometry (IM-MS) has emerged as a promising technology by providing multi-dimensional characterizations of metabolites. Here, we curate an ion mobility CCS atlas, namely AllCCS, and develop an integrated strategy for metabolite annotation using known or unknown chemical structures. The AllCCS atlas covers vast chemical stru  ...[more]

Publication: 1/2

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