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Sci Rep. 2015 Jul 9;5:11520. doi: 10.1038/srep11520.

A High Throughput Ambient Mass Spectrometric Approach to Species Identification and Classification from Chemical Fingerprint Signatures.

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Department of Chemistry, University at Albany, State University of New York, 1400 Washington Avenue, Albany, NY 12222 USA.
U.S. National Fish and Wildlife Forensics Laboratory, 1490 East Main Street, Ashland, OR, 97520-1310, USA.
JEOL USA Inc., 11 Dearborn Road, Peabody, MA 01960 USA.
National Renewable Energy Laboratory, 15013 Denver West Parkway, MS-1634, Golden, CO 80401 USA.
Department of Chemical Ecology, School of Physical and Geographical Science, Keele University, Keele ST5 5BG, UK.
School of Biological, Earth and Environmental Sciences, University of New South Wales, Sydney, Australia.


A high throughput method for species identification and classification through chemometric processing of direct analysis in real time (DART) mass spectrometry-derived fingerprint signatures has been developed. The method entails introduction of samples to the open air space between the DART ion source and the mass spectrometer inlet, with the entire observed mass spectral fingerprint subjected to unsupervised hierarchical clustering processing. A range of both polar and non-polar chemotypes are instantaneously detected. The result is identification and species level classification based on the entire DART-MS spectrum. Here, we illustrate how the method can be used to: (1) distinguish between endangered woods regulated by the Convention for the International Trade of Endangered Flora and Fauna (CITES) treaty; (2) assess the origin and by extension the properties of biodiesel feedstocks; (3) determine insect species from analysis of puparial casings; (4) distinguish between psychoactive plants products; and (5) differentiate between Eucalyptus species. An advantage of the hierarchical clustering approach to processing of the DART-MS derived fingerprint is that it shows both similarities and differences between species based on their chemotypes. Furthermore, full knowledge of the identities of the constituents contained within the small molecule profile of analyzed samples is not required.

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