METLIN-CCS: an ion mobility spectrometry collision cross section database
Abstract
February 2, 2024 | By UNC-Chapel Hill Chemistry Communication
In a groundbreaking development, UNC-Chapel Hill associate professor Erin Baker and professor Gary Siuzdak at Scripps Research introduced the METLIN-CCS database, a comprehensive resource containing over 185,000 collision cross section (CCS) values for 27,633 molecular standards across 79 chemical classes.
To obtain the CCS values, ion mobility spectrometry (IMS) analyses were performed. IMS provides information on the size and charge of the molecules it detects, offering a complementary separation to chromatography and mass spectrometry (MS). This powerful analytical tool has therefore become crucial in metabolomic and exposomic analyses, where understanding the impact small molecules have on personal and population health is paramount. By creating the METLIN-CCS database, researchers are now able to access IMS data for over 27,000 small molecule standards. The METLIN-CCS database also complements METLIN's existing repository, providing a wide range of CCS values for researchers to compare and confirm molecular identities.
METLIN-CCS serves at least three purposes by offering a downloadable resource to small molecule researchers, providing a foundation for machine learning models, and exploring molecular ion aggregation properties. This database therefore marks a significant leap in advancing small molecule characterization, IMS-based analyses, and machine learning capabilities.
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