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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...

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Autores principales: 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
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2019
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.
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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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