Raman Open Database first interconnected Raman–X-ray diffraction open-access resource for material identification

Y. El Mendili 1 A. Vaitkus 2 A. Merkys 2 S. Gražulis 2 D. Chateigner 1 F. Mathevet 3 S. Gascoin 3, 1 S. Petit 3, 1 J.-F. Bardeau 4 M. Zanatta 5 M. Secchi 6 G. Mariotto 5 A. Kumar 5 M. Cassetta 5 L. Lutterotti E. Borovin 6 B. Orberger 7 P. Simon B. Hehlen 8 M. Le Guen 9
1 CRISMAT - Laboratoire de cristallographie et sciences des matériaux
2 Vilnius University [Vilnius]
3 LaMIPS - Laboratoire de Microélectronique et de Physique des Semiconducteurs
4 IMMM - Institut des Molécules et Matériaux du Mans
5 Department of Computer Science - University of Verona
6 University of Trento [Trento]
7 GEOPS - Géosciences Paris Sud
8 3SR - Laboratoire sols, solides, structures - risques [Grenoble]
9 Eramet
Abstract : 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. © 2019 Yassine El Mendili et al. Journal of Applied Crystallography published by IUCr Journals.
Keywords : CIF2 combined Raman–X-ray diffraction DDLm dictionary open databases Raman spectroscopy
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Journal articles
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https://hal.archives-ouvertes.fr/hal-02278534
Contributor : Elisabeth van T Hof <>
Submitted on : Wednesday, September 4, 2019 - 2:38:49 PM
Last modification on : Friday, September 6, 2019 - 1:14:56 AM

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ENSICAEN | COMUE-NORMANDIE | UNIV-LEMANS | CNRS | GEOPS | INC-CNRS | 3S-R | UNICAEN | UGA | UNIV-PARIS-SACLAY

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Y. El Mendili, A. Vaitkus, A. Merkys, S. Gražulis, D. Chateigner, et al.. Raman Open Database first interconnected Raman–X-ray diffraction open-access resource for material identification. Journal of Applied Crystallography, 2019, 52 (3), pp.618-625. ⟨10.1107/S1600576719004229⟩. ⟨hal-02278534⟩

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