Customized and trainable NMR prediction database.
Toronto, Canada (January 13, 2014)—In France, the “Isolement et Structure” Group of the “Institut de Chimie Moléculaire de Reims” is focused on analyzing and characterizing structures isolated from raw plant materials. Recently the group added ACD/NMR Workbook Suite to their workflow to decrease the time spent elucidating some of the more complex structures.
With NMR Workbook Suite, users can build custom databases of previously identified structures which can then be searched along with the optional ACD/NMR Databases. Instead of performing a de novo elucidation for each new structure, these databases can be searched for partial or complete matches, avoiding replication of work. “This software really shortens the interpretation of raw NMR data and facilitates the retrieval of known molecular structures from spectra,” says Mrs. Jane Hubert.
The Isolation and Structure Group plans to take advantage of these features, building their own spectral reference and 1H/13C predictor databases. The ability to process and interpret data from multiple types of instrument in a common interface is an additional bonus, ensuring uniformly processed data is stored in the database. Detailed structure confirmation often relies on a multitude of NMR experiments, which poses a challenge when it comes to file organization and retrieval. NMR Workbook Suite makes this easy by combining and storing related experiments in projects, preserving the connection between data files. This connection also enables many of the other unique advanced interpretation algorithms which make up the software. With full processing of 1D and 2D data from all major instrument vendor formats, NMR Workbook Suite is ideal for NMR spectroscopists looking to deliver fast turnarounds on proof of structure reports.
Advanced Chemistry Development, Inc. (ACD/Labs) is a chemistry software company that develops and commercializes enterprise and desktop solutions to support R&D efforts, and preserve and re-use legacy chemical and analytical knowledge. ACD/Labs’ areas of expertise include a unique knowledge management solution; spectroscopic data processing and interpretation for NMR, MS, LC/MS, IR, UV, other optical, and hyphenated instrumental techniques; chemical structure confirmation, verification, and elucidation; impurity, metabolism, and degradation research; ADME-Tox and physicochemical property prediction, and property-based lead optimization; chromatographic method development and optimization; and chemical nomenclature. We also provide integration with existing Informatics systems and undertake custom projects including enterprise-level automation. A private company founded in 1994, ACD/Labs has worldwide sales and support presence, with offices in N. America, Europe, and Asia. (www.acdlabs.com)
The Institut de Chimie Moléculaire de Reims is a joint research unit of the Centre National de la Recherche Scientifique and of the University of Reims Champagne-Ardenne. Its Isolement et Structure group explores new sources of biologically active molecules of plant origin. This activity involves plant extraction, fractionation of the extracts and fraction purification by means of advanced chromatographic methods. Pure compounds or simplified mixtures are analyzed by advanced NMR methods for structure elucidation.