September 23 - 24, 2003, Obernai, France, ACD/Labs European Users' Meeting

Analytical Data Management: a case study

Wim Luijten (Technologie Servier)

Abstract

A major part of structural elucidation in pharmaceutical research takes place during preclinical development. After the initial screening in chemistry and pharmacology, studies focus on the selected molecule(s) and its derivatives. These include synthetic impurities (dependent on the synthetic route), degradants formed during the stability tests of drug substance, and medicinal product and metabolites (in vitro, in vivo).

The techniques frequently used are NMR, infrared spectroscopy, and mass spectrometry, in association with chromatography. These methods create raw data of distinct and various formats. It has been a long standing wish to handle these formats on a single data treatment software platform, including extensive structure search possibilities. Recently, we installed SpecManager, ChromManager, and the SQL Spectrum Database module, including the 1H and 13C NMR prediction modules, as well as ACD/Name. Whereas the installation of the software did not present major problems, the integration of the suite into the daily routine of the laboratory is not so simple. The actors of this operation are not only the people in the laboratory, but also the representatives of the Quality Assurance unit and the Information Technology validation group.

The present talk will give a short history of the initial test phase of these modules and the changes of habits that are the result of the implementation. This talk is what the title says: a case study and, thus, not necessarily the best strategy to proceed.

Download the presentation in MS PowerPoint (662 kb ZIP file) or Adobe Acrobat format (3523 kb PDF file).

Relevant Products/Product Lines: ChromManager, Spectroscopy, Chromatography