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

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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Veröffentlicht in:Journal of applied crystallography. - 1998. - 52(2019), Pt 3 vom: 01. Juni, Seite 618-625
1. Verfasser: El Mendili, Yassine (VerfasserIn)
Weitere Verfasser: 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
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2019
Zugriff auf das übergeordnete Werk:Journal of applied crystallography
Schlagworte:Journal Article CIF2 DDLm dictionary Raman spectroscopy combined Raman–X-ray diffraction open databases
Beschreibung
Zusammenfassung: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
Beschreibung:Date Revised 01.10.2020
published: Electronic-eCollection
Citation Status PubMed-not-MEDLINE
ISSN:0021-8898
DOI:10.1107/S1600576719004229