Facilitating quality control for spectra assignments of small organic molecules: nmrshiftdb2 – a free in‐house NMR database with integrated LIMS for academic service laboratories. (21st May 2015)

• Record Type: Journal Article
• Authors: Kuhn, Stefan; Schlörer, Nils E.
• Is Part Of: Magnetic resonance in chemistry. Volume 53:Number 8(2015:Aug.)
• Page Start: 582
• Page End: 589
• Publication Date: 2015-05-21
• Subjects: NMR -- lab administration system -- LIMS -- NMR database -- assignment quality control -- prediction -- structure verification -- nmrshiftdb2; Nuclear magnetic resonance spectroscopy -- Periodicals; Chemistry, Organic -- Periodicals; Magnetic resonance -- Periodicals; 538.36
• DOI: 10.1002/mrc.4263
• Languages: English
• ISSNs: 0749-1581

Abstract

Abstract: nmrshiftdb2 supports with its laboratory information management system the integration of an electronic lab administration and management into academic NMR facilities. Also, it offers the setup of a local database, while full access to nmrshiftdb2's World Wide Web database is granted. This freely available system allows on the one hand the submission of orders for measurement, transfers recorded data automatically or manually, and enables download of spectra via web interface, as well as the integrated access to prediction, search, and assignment tools of the NMR database for lab users. On the other hand, for the staff and lab administration, flow of all orders can be supervised; administrative tools also include user and hardware management, a statistic functionality for accounting purposes, and a 'QuickCheck' function for assignment control, to facilitate quality control of assignments submitted to the (local) database. Laboratory information management system and database are based on a web interface as front end and are therefore independent of the operating system in use. Copyright © 2015 John Wiley & Sons, Ltd. Abstract : A modular package for the electronic lab administration (laboratory information management system) of academic NMR facilities is available with nmrshiftdb2. In addition, the enhanced software of nmrshiftdb2 offers freely available data, setup of a local database and tools for structure elucidation and spectra assignment.