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Raman Open Database: first interconnected Raman–X-ray diffraction open-access resource for material identification
Detailed crystallographic information provided by X-ray diffraction (XRD) is complementary to molecular information provided by Raman spectroscopy. Accordingly, the combined use of these techniques allows the identification of an unknown compound without ambiguity. However, a full combination of Ram...
Autores principales: | , , , , , , , , , , , , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2019
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6557180/ https://www.ncbi.nlm.nih.gov/pubmed/31236093 http://dx.doi.org/10.1107/S1600576719004229 |
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author | El Mendili, Yassine Vaitkus, Antanas Merkys, Andrius Gražulis, Saulius Chateigner, Daniel Mathevet, Fabrice Gascoin, Stéphanie Petit, Sebastien Bardeau, Jean-François Zanatta, Marco Secchi, Maria Mariotto, Gino Kumar, Arun Cassetta, Michele Lutterotti, Luca Borovin, Evgeny Orberger, Beate Simon, Patrick Hehlen, Bernard Le Guen, Monique |
author_facet | El Mendili, Yassine Vaitkus, Antanas Merkys, Andrius Gražulis, Saulius Chateigner, Daniel Mathevet, Fabrice Gascoin, Stéphanie Petit, Sebastien Bardeau, Jean-François Zanatta, Marco Secchi, Maria Mariotto, Gino Kumar, Arun Cassetta, Michele Lutterotti, Luca Borovin, Evgeny Orberger, Beate Simon, Patrick Hehlen, Bernard Le Guen, Monique |
author_sort | El Mendili, Yassine |
collection | PubMed |
description | Detailed crystallographic information provided by X-ray diffraction (XRD) is complementary to molecular information provided by Raman spectroscopy. Accordingly, the combined use of these techniques allows the identification of an unknown compound without ambiguity. However, a full combination of Raman and XRD results requires an appropriate and reliable reference database with complete information. This is already available for XRD. The main objective of this paper is to introduce and describe the recently developed Raman Open Database (ROD, http://solsa.crystallography.net/rod). It comprises a collection of high-quality uncorrected Raman spectra. The novelty of this database is its interconnectedness with other open databases like the Crystallography Open Database (http://www.crystallography.net/cod and Theoretical Crystallography Open Database (http://www.crystallography.net/tcod/). The syntax adopted to format entries in the ROD is based on the worldwide recognized and used CIF format, which offers a simple way for data exchange, writing and description. ROD also uses JCAMP-DX files as an alternative format for submitted spectra. JCAMP-DX files are compatible to varying degrees with most commercial Raman software and can be read and edited using standard text editors. |
format | Online Article Text |
id | pubmed-6557180 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-65571802019-06-24 Raman Open Database: first interconnected Raman–X-ray diffraction open-access resource for material identification El Mendili, Yassine Vaitkus, Antanas Merkys, Andrius Gražulis, Saulius Chateigner, Daniel Mathevet, Fabrice Gascoin, Stéphanie Petit, Sebastien Bardeau, Jean-François Zanatta, Marco Secchi, Maria Mariotto, Gino Kumar, Arun Cassetta, Michele Lutterotti, Luca Borovin, Evgeny Orberger, Beate Simon, Patrick Hehlen, Bernard Le Guen, Monique J Appl Crystallogr Research Papers Detailed crystallographic information provided by X-ray diffraction (XRD) is complementary to molecular information provided by Raman spectroscopy. Accordingly, the combined use of these techniques allows the identification of an unknown compound without ambiguity. However, a full combination of Raman and XRD results requires an appropriate and reliable reference database with complete information. This is already available for XRD. The main objective of this paper is to introduce and describe the recently developed Raman Open Database (ROD, http://solsa.crystallography.net/rod). It comprises a collection of high-quality uncorrected Raman spectra. The novelty of this database is its interconnectedness with other open databases like the Crystallography Open Database (http://www.crystallography.net/cod and Theoretical Crystallography Open Database (http://www.crystallography.net/tcod/). The syntax adopted to format entries in the ROD is based on the worldwide recognized and used CIF format, which offers a simple way for data exchange, writing and description. ROD also uses JCAMP-DX files as an alternative format for submitted spectra. JCAMP-DX files are compatible to varying degrees with most commercial Raman software and can be read and edited using standard text editors. International Union of Crystallography 2019-05-28 /pmc/articles/PMC6557180/ /pubmed/31236093 http://dx.doi.org/10.1107/S1600576719004229 Text en © Yassine El Mendili et al. 2019 http://creativecommons.org/licenses/by/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/4.0/ |
spellingShingle | Research Papers El Mendili, Yassine Vaitkus, Antanas Merkys, Andrius Gražulis, Saulius Chateigner, Daniel Mathevet, Fabrice Gascoin, Stéphanie Petit, Sebastien Bardeau, Jean-François Zanatta, Marco Secchi, Maria Mariotto, Gino Kumar, Arun Cassetta, Michele Lutterotti, Luca Borovin, Evgeny Orberger, Beate Simon, Patrick Hehlen, Bernard Le Guen, Monique Raman Open Database: first interconnected Raman–X-ray diffraction open-access resource for material identification |
title | Raman Open Database: first interconnected Raman–X-ray diffraction open-access resource for material identification |
title_full | Raman Open Database: first interconnected Raman–X-ray diffraction open-access resource for material identification |
title_fullStr | Raman Open Database: first interconnected Raman–X-ray diffraction open-access resource for material identification |
title_full_unstemmed | Raman Open Database: first interconnected Raman–X-ray diffraction open-access resource for material identification |
title_short | Raman Open Database: first interconnected Raman–X-ray diffraction open-access resource for material identification |
title_sort | raman open database: first interconnected raman–x-ray diffraction open-access resource for material identification |
topic | Research Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6557180/ https://www.ncbi.nlm.nih.gov/pubmed/31236093 http://dx.doi.org/10.1107/S1600576719004229 |
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