Cayman Contributes Tandem Spectra Data to Cloud-Based Mass Spectral Library

Ann Arbor, MI, September 16, 2017 --(PR.com)-- Cayman Chemical is collaborating with ThermoFisher and HighChem to provide accurate and high quality tandem spectra to the mzCloud™ library of mass data. mzCloud™ is a web-based mass spectral database comprised of a curated collection of high- and low-resolution MSn spectra acquired from small molecules under a number of experimental conditions. As a freely searchable database, this interface presents a robust platform for the identification of small molecules using tandem mass spectrometry. Searches can be conducted via spectra, spectral trees, structures, fragments, precursor ions, chromatographic data, or compound-related references. In order to establish the most comprehensive library possible, contribution to the database is an open, collaborative effort from various scientific partners, including Cayman Chemical.

Dr. Paul Kennedy, the director of Cayman’s analytical chemistry division, has submitted data from thousands of drugs of abuse standards, including emerging designer drug standards. He remarked that “Cayman is well known for the high purity of their analytical standards, especially in the fields of forensic, toxicology, and bioactive lipid science. Through basic mass spectrometric principles, we are helping to curate a powerful compound identification tool for researchers that helps address some inconsistencies from past methods for compound verification and determination of unknowns.” Jason Truskowski, marketing manager at Cayman added, “the designer drug epidemic has fueled the need for tools such as mzCloud™ to help quickly identify unknown drugs in street and biological samples. Tools such as these are integral in identifying potentially harmful and sometimes fatal compounds that have yet to be seen by forensic chemists and toxicologists.” In addition to providing spectra of drug standards, Cayman is working with ThermoFisher and HighChem to add thousands of spectral profiles of lipids to help advance lipidomic research.

Each database record contains the compound name with synonyms, the chemical structure, computationally and manually annotated fragments (peaks), identified adducts and multiply charged ions, molecular formulas, predicted precursor structures, detailed experimental information, peak accurate mass, mass resolution, InChI, InChIKey, and other identifiers, including links to where standards can be purchased.

To preview all mass spectra or conduct searches, visit the mzCloud™ database at www.mzcloud.org/DataViewer. To learn more about Cayman’s contribution to the database, watch the video at https://vimeo.com/233480899.