Waters and Molecular Discovery integrate data processing software

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  • Published: Aug 3, 2018
  • Source: Waters Corporation
  • Suppliers: Waters Corporation
  • Channels: HPLC / Laboratory Informatics / Chemometrics & Informatics / Base Peak

Waters Corporation has announced new capabilities that provide greater data visibility and faster throughput analysis of metabolites during drug discovery. By integrating UNIFI acquired data from the Vion IMS QTof or Xevo G2 XS mass spectrometers with Molecular Discovery’s Mass-MetaSite and WebMetabase processing software, drug metabolism and pharmacokinetics (DMPK) scientists now have new analysis capabilities across a variety of molecules.

Waters UNIFI Scientific Information System is the first software platform to merge liquid chromatography (LC) and high-performance mass spectrometry (MS) data (both quadrupole and time-of-flight) into a single solution that encompasses data acquisition, processing, visualization, reporting and configurable compliance tools within a networked laboratory environment. This is the first time that the UNIFI Application Programming Interface (API) has been made accessible to an outside party and signals a larger Waters initiative to open its UNIFI products to third-party developers, ensuring flexibility and optimal fit-for-purpose functionality.

“Waters helps our customers accelerate drug discovery and development to bring life-changing therapeutics to market. Coupling the superiority of our high resolution, ion mobility spectral data acquisition capabilities with the industry’s leading drug discovery metabolite identification software allows us to deliver new capabilities for DMPK scientists,” said Jeff Mazzeo, vice president of marketing at Waters.

Mass-MetaSite features automatic peak detection, structure elucidation and batch processing – attributes important for high throughput identification of known and unknown compounds, including those with complex structures such as cyclic peptides. WebMetabase accommodates a number of ADME dedicated workflows, such as soft spot analysis, glutathione reactive metabolite trapping, cytochrome reaction phenotyping and species comparison. This integrates processed metabolite ID information into the broader context of DMPK and the discovery design-make-test cycle.

"The collaboration with Waters’ scientists and developers has opened up a great opportunity for our clients to have direct access to data acquired in UNIFI, which has not only enabled HDMSE processing, but also improved processing quality for other Waters data sets,” said Ismael Zamora, CEO and scientific director at Lead Molecular Design. “The third-party approach implemented by Waters has been a great way for Molecular Discovery to enhance our software capabilities and help our clients attain even higher efficiencies in their DMPK workflows.”


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