Wiley Spectra Lab:
The World's Largest Spectral Database

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  • Published: Jun 23, 2017
  • Categories: Ion Chromatography / Laboratory Informatics / HPLC / Gas Chromatography / Base Peak / NMR Knowledge Base / Proteomics / Chemometrics & Informatics / UV/Vis Spectroscopy / Infrared Spectroscopy / Raman
thumbnail image: <font size=3>Wiley Spectra Lab:</font><br/>The World's Largest Spectral Database

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Wiley Spectra Lab is an expert spectral data system that uses empirical spectral data and advanced software to help chemists, toxicologists, and life scientists confidently identify chemical substances.

Powered by the KnowItAll® analytical platform by Bio-Rad, Wiley Spectra Lab provides researchers with access to 2.2 million MS, NMR, and IR spectra – the broadest and largest collection in the world.

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Find out more about Wiley Spectra Lab

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Here below is an interview with Graeme Whitley from Wiley Science Solutions who discusses the merits and benefits of using Wiley Spectra Lab
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What are the key features of Wiley Spectra Lab and who can benefit from it?

Graeme Whitley: Whether a sample is being examined for toxicology, research and development, quality control, or clinical significance, compound identification is a critical component across all molecular workflows. For most analytical methods, spectral databases provide the best broad screening method for finding a positive match, which can be followed up by using a chemical standard for confirmation. The caveat, of course, is that if a compound is not in a spectral database, then a true positive match is impossible. When it comes to spectra libraries, breadth and depth matter.

Wiley Spectra Lab draws together spectra databases from Wiley, Bio-Rad Laboratories, and other major contributors in the field to create the largest single source of spectroscopic data in the world, with over 2.2 million spectra. With this resource in hand, Wiley provides practitioners with the most likely chance of successfully finding a true positive match.

With the advent of high-throughput instrumentation and increasingly sophisticated automation, speed is also a critical consideration for spectral processing and interpretation. Wiley Spectra Lab combines the largest data collection with one of the fastest spectroscopy search engines in the world. This enable researchers and practitioners to confirm the identity of a sample or the identify of a true unknown in seconds.

How does Wiley Spectra Lab work, what data is it based on?

GW: Wiley Spectra Lab (the online version) is accessed via a Web browser, so no special software is required. Once users log in through the secure interface, they can choose to search the 2.2 million spectra or subsets of these spectra, which are organized by instrumental technique (infrared, Raman, C-, H-, X-NMR, Uv-VIS, and mass spectrometry). Some users may want to search across the databases by uploading a spectrum from their instrument or structure from their favorite drawing program. Or, they may want to draw a structure using the built-in JavaScript structure editor. As a multiple technique resource, users can search by instrumental method (infrared, Raman, C-, H-, X-NMR, Uv-VIS, and mass spectrometry), but they can also search across methods using accurate mass, structure search, property search (e.g., melting point or boiling point), name, or free text.

The underlying databases are some of the most important spectroscopy databases published, including the Wiley Registry®, the NIST/EPA/NIH Mass Spectral Library, the Sadtler IR and NMR databases, the Hummel IR databases, and the Wiley C- and H-NMR databases.

What makes Wiley Spectra Lab particularly interesting for corporations or academics?

GW: One of the challenges for large organizations running multiple instruments across multiple labs is keeping the data on their instruments up to date. This can be a logistically and financially challenging, especially when facing multiple instrumental techniques, different manufacturers, and instruments acquired over many years. Wiley Spectra Lab is updated at least quarterly, so institutions know that all of their labs and researchers are working from the same, up-to-date, resource.

Where does that leave smaller start-ups and research labs?

GW: Traditionally, accessing large spectra databases by purchasing perpetual licenses has been cost prohibitive for smaller corporate and single academic labs. Because Wiley Spectra Lab is being offered as a subscription service, there is no longer any up-front, one-time cost. This lowers a significant barrier for smaller labs that, in the past, would not have had the budget to access this information.

Can you roughly estimate the cost or time saving potential Wiley Spectra Lab is offering for corporations?

GW: We’ve been told anecdotes where having the right data has been a game changer. For example, we heard of a company that had three teams trying to identify a critical component for months, and, when one of the team members had access to the right spectra database, solved the problem in seconds. Obviously, not every analysis is going result in such a dramatic rate change, but it does underscore how a resource like Wiley Spectra Lab can help a lab leverage its investments in equipment and staff. That said, there are other savings that one simply cannot put a price on – in clinical/toxicology and forensic settings, we couldn’t begin to put a price on identifying the compound that is threatening a poisoning victim or the relief for crime victims when the right tools can improve a forensic lab’s ability to clear trace evidence backlogs.


WileySpectraLab.com

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