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

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  • Published: Jul 3, 2019
  • Author: spectroscopyNOW
  • Channels: Raman
thumbnail image: Journal Highlight: Raman Open Database: first interconnected Raman–X‐ray diffraction open‐access resource for material identification

The recently developed Raman Open Database comprising a collection of high‐quality uncorrected Raman spectra is described and its interconnectedness with other open databases like the Crystallography Open Database and Theoretical Crystallography Open Database is demonstrated.

El Mendili, Y., Vaitkus, A., Merkys, A. et al. (2019). Raman Open Database: first interconnected Raman–X‐ray diffraction open‐access resource for material identification. Journal of Applied Crystallography 52(3): 618-625

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.

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