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Image-based chemical structure determination
AuthorOfner, Johannes ; Brenner, Florian ; Wieland, Karin ; Eitenberger, Elisabeth ; Kirschner, Johannes ; Eisenmenger-Sittner, Christoph In der Gemeinsamen Normdatei der DNB nachschlagen ; Török, Szilvia ; Döme, Balazs ; Konegger, Thomas ; Kasper-Giebl, Anne In der Gemeinsamen Normdatei der DNB nachschlagen ; Hutter, Herbert In der Gemeinsamen Normdatei der DNB nachschlagen ; Friedbacher, Gernot In der Gemeinsamen Normdatei der DNB nachschlagen ; Lendl, Bernhard In der Gemeinsamen Normdatei der DNB nachschlagen ; Lohninger, Hans In der Gemeinsamen Normdatei der DNB nachschlagen
Published in
Scientific Reports, 2017, Vol. 7, Issue 6832, page 1-11
PublishedSpringer Nature, 2017
Published version
Document typeJournal Article
Keywords (EN)Atmospheric chemistry / Bioanalytical chemistry / Imaging studies / Surface spectroscopy
Project-/ReportnumberHochschuljubiläumsstiftung der Stadt Wien: H-297306/2014
URNurn:nbn:at:at-ubtuw:3-3103 Persistent Identifier (URN)
 The work is publicly available
Image-based chemical structure determination [4.19 mb]
Abstract (English)

Chemical imaging is a powerful tool for understanding the chemical composition and nature of heterogeneous samples. Recent developments in elemental, vibrational, and mass-spectrometric chemical imaging with high spatial resolution (50200nm) and reasonable timescale (a few hours) are capable of providing complementary chemical information about various samples. However, a single technique is insufficient to provide a comprehensive understanding of chemically complex materials. For bulk samples, the combination of different analytical methods and the application of statistical methods for extracting correlated information across different techniques is a well-established and powerful concept. However, combined multivariate analytics of chemical images obtained via different imaging techniques is still in its infancy, hampered by a lack of analytical methodologies for data fusion and analysis. This study demonstrates the application of multivariate statistics to chemical images taken from the same sample via various methods to assist in chemical structure determination.

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