eMolecules opens the ChemGate for spectral access

By Dr Matt Wilkinson

- Last updated on GMT

Related tags: Chemistry

eMolecules launched a new web-based database, ChemGate, that
contains over 700,000 spectra that Wiley-VCH has collected for over
500,000 molecules.

The database contains high quality NMR (nuclear magnetic resonance), IR (infra red) and MS (mass spectral) data for over half a million chemicals to aid in the identification and structural elucidation of chemicals with a single click. According to Reinhard Neudert, director of new business development at Wiley-VCH, the content comes mainly from the company's journals and is one of the largest collections of its kind worldwide, and has been collected over the last twenty years. "Wiley is eager to serve a larger community of chemists with our spectroscopic content. We have chosen the eMolecules search engine for its unparalleled performance and ease of use. We are pleased to be partners in this groundbreaking scientific venture,"​ said Neudert. According to the companies the spectral data has been reviewed by the carbon NMR expert, Professor Wolfgang Robien at the University of Vienna. The search engine is very easy to use and includes the JME Molecular Editor developed by Peter Ertl at Novartis, as well as supporting structures drawn using both ISIS Draw and ChemDraw. The database can also be searched by inputting a chemical name, CAS (chemical Abstracts Service) registry number or in SMILE (Simplified Molecular Input Line Entry specification) format. Once a structure is entered the search engine gets to work and relevant compounds are displayed - you get a choice if you entered a substructure search which looks for a small part of a larger molecule. "eMolecules is proud to put this valuable information at the fingertips of every chemist worldwide,"​ said Klaus Gubernator, CEO of eMolecules. "The Wiley collection of spectra is of outstanding quality and covers a wide area of chemistry. Combined with our chemical search engine, ChemGate enables chemists to rapidly retrieve and analyze spectra essential to their research."

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