Format

Send to

Choose Destination
Magn Reson Chem. 2015 Aug;53(8):582-9. doi: 10.1002/mrc.4263. Epub 2015 May 21.

Facilitating quality control for spectra assignments of small organic molecules: nmrshiftdb2--a free in-house NMR database with integrated LIMS for academic service laboratories.

Author information

1
Department of Computer Science, University of Leicester, Leicester, UK.
2
Department für Chemie, NMR-Abteilung, Universität zu Köln, Greinstr.4, 50939 Köln, Germany.

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.

KEYWORDS:

LIMS; NMR; NMR database; assignment quality control; lab administration system; nmrshiftdb2; prediction; structure verification

PMID:
25998807
DOI:
10.1002/mrc.4263

Supplemental Content

Full text links

Icon for Wiley
Loading ...
Support Center