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

Date

2015-05-21

Advisors

Journal Title

Journal ISSN

ISSN

Volume Title

Publisher

Wiley

Type

Article

Peer reviewed

Yes

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.

Description

The Publisher's final version can be found by following the DOI link.

Keywords

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

Citation

Kuhn, S., Schloerer, N.E. (2015) Facilitating quality control for spectra assignments of small organic molecules: nmrshiftdb2 – a free in-house NMR database with integrated LIMS for academic service laboratories. Magnetic Resonance in Chemistry, 53, pp.582–589.

Rights

Research Institute

Cyber Technology Institute (CTI)