Статья

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

Yassine El MendiliNormandie Université, CRISMAT-ENSICAEN, UMR6508 CNRS, Université de Caen Normandie, 6 Boulevard Maréchal Juin, 14050 Caen, FranceAntanas VaitkusVilnius University, Institute of Biotechnology, Saulėtekio av. 7, LT-10257 Vilnius, LithuaniaAndrius MerkysVilnius University, Institute of Biotechnology, Saulėtekio av. 7, LT-10257 Vilnius, LithuaniaS. GražulisVilnius University, Institute of Biotechnology, Saulėtekio av. 7, LT-10257 Vilnius, LithuaniaDaniel ChateignerNormandie Université, CRISMAT-ENSICAEN, UMR6508 CNRS, Université de Caen Normandie, 6 Boulevard Maréchal Juin, 14050 Caen, FranceFabrice MathevetNormandie Université, CRISMAT-ENSICAEN, UMR6508 CNRS, Université de Caen Normandie, 6 Boulevard Maréchal Juin, 14050 Caen, FranceStéphanie GascoinNormandie Université, CRISMAT-ENSICAEN, UMR6508 CNRS, Université de Caen Normandie, 6 Boulevard Maréchal Juin, 14050 Caen, FranceS. PetitNormandie Université, CRISMAT-ENSICAEN, UMR6508 CNRS, Université de Caen Normandie, 6 Boulevard Maréchal Juin, 14050 Caen, FranceJean‐François BardeauInstitut des Molécules et Matériaux du Mans, UMR6283 CNRS, Le Mans Université, Avenue Olivier Messiaen, 72085 Le Mans, FranceM. ZanattaDepartment of Computer Science, University of Verona, Strada Le Grazie 15, 37134 Verona, ItalyMaria SecchiDepartment of Industrial Engineering, University of Trento, via Sommarive 9, 38123 Trento, ItalyAlessandro RomeoDepartment of Computer Science, University of Verona, Strada Le Grazie 15, 37134 Verona, ItalyArun KumarDepartment of Computer Science, University of Verona, Strada Le Grazie 15, 37134 Verona, ItalyMichele CassettaDepartment of Computer Science, University of Verona, Strada Le Grazie 15, 37134 Verona, ItalyLuca LutterottiDepartment of Industrial Engineering, University of Trento, via Sommarive 9, 38123 Trento, ItalyEvgeny BorovinDepartment of Industrial Engineering, University of Trento, via Sommarive 9, 38123 Trento, ItalyBeate OrbergerGEOPS-Paris Sud, Université Paris-Saclay, UMR8148 (CNRS-UPS), Bâtiment 504, 91405 Orsay, FranceP. ŠimonCEMHTI, UPR CNRS 3079, Université d'Orléans, 1D Avenue de la Recherche Scientifique, 45071 Orléans Cedex 2, FranceBernard HehlenLaboratoire Charles Coulomb, UMR5521 CNRS, Université Montpellier 2, Place Eugène Bataillon, 34095 Montpellier Cedex 5, FranceMonique Le GuenERAMET, 1 Avenue Albert Einstein, 78190 Trappes, France

2019en

ABI

Аннотация

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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Идентификаторы

DOI: 10.1107/s1600576719004229

Цитирования и источники

Цитирований: 9Использованных источников: 0

Показатели — AkademScholar