Image-Based Chemical Structure Determination
Abstract 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 (50–200 nm) and reasonable timescale (a few hours) are capa...
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Nature Portfolio
2017
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oai:doaj.org-article:8470e6c3db394f8ab79b5da3e8a5dd2f2021-12-02T11:53:12ZImage-Based Chemical Structure Determination10.1038/s41598-017-07041-x2045-2322https://doaj.org/article/8470e6c3db394f8ab79b5da3e8a5dd2f2017-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-07041-xhttps://doaj.org/toc/2045-2322Abstract 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 (50–200 nm) 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.Johannes OfnerFlorian BrennerKarin WielandElisabeth EitenbergerJohannes KirschnerChristoph Eisenmenger-SittnerSzilvia TörökBalazs DömeThomas KoneggerAnne Kasper-GieblHerbert HutterGernot FriedbacherBernhard LendlHans LohningerNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-11 (2017) |
| institution |
DOAJ |
| collection |
DOAJ |
| language |
EN |
| topic |
Medicine R Science Q |
| spellingShingle |
Medicine R Science Q Johannes Ofner Florian Brenner Karin Wieland Elisabeth Eitenberger Johannes Kirschner Christoph Eisenmenger-Sittner Szilvia Török Balazs Döme Thomas Konegger Anne Kasper-Giebl Herbert Hutter Gernot Friedbacher Bernhard Lendl Hans Lohninger Image-Based Chemical Structure Determination |
| description |
Abstract 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 (50–200 nm) 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. |
| format |
article |
| author |
Johannes Ofner Florian Brenner Karin Wieland Elisabeth Eitenberger Johannes Kirschner Christoph Eisenmenger-Sittner Szilvia Török Balazs Döme Thomas Konegger Anne Kasper-Giebl Herbert Hutter Gernot Friedbacher Bernhard Lendl Hans Lohninger |
| author_facet |
Johannes Ofner Florian Brenner Karin Wieland Elisabeth Eitenberger Johannes Kirschner Christoph Eisenmenger-Sittner Szilvia Török Balazs Döme Thomas Konegger Anne Kasper-Giebl Herbert Hutter Gernot Friedbacher Bernhard Lendl Hans Lohninger |
| author_sort |
Johannes Ofner |
| title |
Image-Based Chemical Structure Determination |
| title_short |
Image-Based Chemical Structure Determination |
| title_full |
Image-Based Chemical Structure Determination |
| title_fullStr |
Image-Based Chemical Structure Determination |
| title_full_unstemmed |
Image-Based Chemical Structure Determination |
| title_sort |
image-based chemical structure determination |
| publisher |
Nature Portfolio |
| publishDate |
2017 |
| url |
https://doaj.org/article/8470e6c3db394f8ab79b5da3e8a5dd2f |
| work_keys_str_mv |
AT johannesofner imagebasedchemicalstructuredetermination AT florianbrenner imagebasedchemicalstructuredetermination AT karinwieland imagebasedchemicalstructuredetermination AT elisabetheitenberger imagebasedchemicalstructuredetermination AT johanneskirschner imagebasedchemicalstructuredetermination AT christopheisenmengersittner imagebasedchemicalstructuredetermination AT szilviatorok imagebasedchemicalstructuredetermination AT balazsdome imagebasedchemicalstructuredetermination AT thomaskonegger imagebasedchemicalstructuredetermination AT annekaspergiebl imagebasedchemicalstructuredetermination AT herberthutter imagebasedchemicalstructuredetermination AT gernotfriedbacher imagebasedchemicalstructuredetermination AT bernhardlendl imagebasedchemicalstructuredetermination AT hanslohninger imagebasedchemicalstructuredetermination |
| _version_ |
1718394876355149824 |