Waters Announces New Reference Library for Metabolite Profiling by Ion Mobility Separations

Waters Corporation has introduced a new metabolic profiling reference library for use during ion mobility mass spectrometry-based research. The Metabolic Profiling CCS Library includes more than 900 measurements of collision cross-section (CCS) values, which measure the gas phase three-dimensional shape of a molecule for an additional identification coordinate used to confirm analytical results. The library also includes more than 600 MS/MS spectra.

The library is included in Waters® UNIFI® Scientific Information System, the company’s unique software platform that combines instrument control and data analysis, visualization, and management of both chromatography and mass spectrometry results. The library is also available for use with Progenesis® QI Software. The new resource was announced at the 64th American Society for Mass Spectrometry meeting.

The Metabolic Profiling CCS Library enables research scientists to accurately identify biomarkers in complex sample matrices when using ion mobility separations. A collisional cross section (CCS) value is a precise physicochemical property of an ion related to its size, shape, and charge in the gas phase. In untargeted metabolomics studies involving small sample amounts that are highly complex, researchers can use CCS values in the library to confirm identifications of endogenous metabolites and lipids showing statistically significant changes between different

“Metabolomics and lipidomics are critical techniques for biomarker discovery and translational research, whether identifying endogenous biomarkers of interest for efficacy, or understanding disease progression. Ion mobility mass spectrometry is an enabling technology for performing untargeted metabolomics studies where the researcher wants to learn as much as possible about the underlying biology. Where ion mobility increases overall chromatographic peak capacity, CCS values improve confidence that a researcher has correctly identified a particular metabolite/s,” commented David Heywood, senior business development manager for Waters’ omics solutions.

The Metabolic Profiling CCS Library for UNIFI is available with the VionTM IMS QTof and SYNAPT® G2-Si HDMS® Systems, high-resolution mass spectrometers that reduce the complexities of executing ion mobility-based analyses.

When used in conjunction with Progenesis QI Software, which aids in the identification of compounds that are significantly changing in a sample, the technologies enable researchers in biomarker identification to robustly and routinely mine complex samples with high coverage and statistical rigor.