Towards Better Analysis of Polymers

Building a multi-technique polymer database at the University of Lille Nord de France

Lille, France (January 12, 2015)—In France, the Materials and Transformations Unit ("Unité Matériaux Et Transformations", UMET) of the University of Lille Nord de France houses a diverse group of materials science laboratories. Recently the Polymer Systems Engineering group added ACD/ChemAnalytical Workbook and ACD/MS Fragmenter to their workflow to increase their data interpretation efficiency and knowledge sharing within the group.

With ChemAnalytical Workbook, users can build custom databases of previously identified compounds, which can then be searched and referenced during new investigations. A key strength was the ability to import and store processed data from multiple analytical techniques (including MS, IR, and NMR) along with the scientist's interpretations. Not only can this knowledge be shared among both current and future investigators, but the data is "live" and may be reprocessed at any time without starting from scratch.

"With the variety of projects and materials involved in our research, setting up our own database was a matter of time saving", says M. Serge Bourbigot of UMET. "Moreover, with the development of a novel organic synthesis branch in our team, the MS Fragmenter tool, together with the whole Workbook package including NMR, IR and other technical tools, was a real bonus to our everyday work."

The Polymer Systems Engineering group plans to take advantage of these features, building their own reference library from ongoing experiments. The ability to process and interpret data from multiple types of instrument in a common interface is an extra bonus, ensuring uniformly processed data is stored in the database. Additionally, the group plans to utilize the predictive abilities of MS Fragmenter, generating lists of expected molecular fragment ions which can be compared to experimental results. Not only does the software predict all possible fragment ions based on strict fragmentation rules, it also allows users to explore the fragmentation pathways of a molecule. Together, ChemAnalytical Workbook and MS Fragmenter combine for a powerful resource for the polymer-based investigations of this research group.

Advanced Chemistry Development, Inc. (ACD/Labs) is a cheminformatics company that develops and commercializes solutions in support of R&D. ACD/Labs solutions are used globally in industries that work with small molecules including pharma/biotech, chemicals, consumer goods, agrochemicals, petrochemicals, academic institutions, and government organizations. We provide integration with existing informatics systems and undertake custom projects including enterprise-level automation. ACD/Labs also provide worldwide sales and support with offices in N. America, Europe, and Asia.

The laboratory "Unité Matériaux Et Transformations" was created in January 2010 following the merger of four former laboratories of the Lille campus. The UMET laboratory now hosts a large portion of the research in Materials Science of the the Université Lille1. In January 2014, the laboratory includes 52 professors and assistant professors, 11 CNRS researchers, 20 technical and admin staff, 53 PhD students, and 9 researchers on temporary contracts or emeritus, accounting for a total of about 150 members, including 83 permanent staff.

There are four research groups; all work on materials science, but with different applications. The UMET laboratory belongs to larger consortium, the "Fédération de Recherche Michel-Eugène Chevreul", that hosts laboratories related to materials science in Northern France. The UMET is one of the three large members of the consortium, that also includes the Unité de Catalyse et de Chimie du Solide (UCCS) and the Laboratoire de Spectrochimie Infrarouge et Raman (LASIR). Among other tasks, the consortium is in charge of running large scale experimental facilities (NMR, electron diffraction, X-ray diffraction, mass spectroscopy, vibrational spectroscopy...). The UMET is hosting the Centre commun de microscopie de Lille within its building and provides the associated technical staff.