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Title: High Throughput Ambient Mass Spectrometric Approach to Species Identification and Classification from Chemical Fingerprint Signatures

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. Moreover, 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. In this paper, 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.
Authors:
 [1] ;  [2] ;  [3] ;  [1] ;  [4] ;  [5] ;  [6] ;  [5]
  1. State Univ. of New York (SUNY), Albany, NY (United States)
  2. U.S. National Fish and Wildlife Forensics Lab., Ashland, OR (United States)
  3. JEOL USA INc., Peabody, MA (United States)
  4. National Renewable Energy Lab. (NREL), Golden, CO (United States)
  5. Keele Univ. (United Kingdom)
  6. Univ. of New South Wales, Sydney, NSW (Australia)
Publication Date:
OSTI Identifier:
1242020
Report Number(s):
NREL/JA--5400-64914
Journal ID: ISSN 2045-2322
Grant/Contract Number:
AC36-08GO28308
Type:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 5; Related Information: Scientific Reports; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Research Org:
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Sponsoring Org:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANAYLYTICAL CHEMISTRY mass spectrometry; species identification and classification; chemical fingerprint signatures