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This article focuses on a means of capturing spectrum-to-structure correlations for Raman and infrared spectra. It discusses methods that can be used to obtain, archive, and retrieve this knowledge so that, once derived, it will remain a resource within the laboratory beyond the confines of individual analyst expertise.

Full Title: Validation of the extended Tanaka column characterization protocol by multivariate analysis of chromatographic retention of low-molecular-weight analytes on reversed phase columns using methanol and acetonitrile as organic modifiers The validity of the extended Tanaka column characterization procedure against the retention behavior of 101 analytes of widely differing properties chromatographed on five differing stationary...

In early 2012 ACD/Labs released ACD/Spectrus Processor, an all-in-one, multi-technique analytical data processing and chemical characterization tool for synthetic chemists. Professor Eugene Kwan of Harvard University reviewed the software and shares his impressions in this article for the Journal of Chemical Information and Modelling. Looking specifically at the NMR capabilities of the software he discusses...

Revised regiochemistry for the heterocyclization of electrophilic alkenes with tetranitromethane (TNM) in the presence of triethylamine, providing rapid access to nitroisoxazoles, is reported. The formation of 5-nitroisoxazoles previously incorrectly assigned as 3-nitro regioisomers, has now been established unambiguously by X-ray crystallography. Empirical computations with ACD/CNMR Predictor, based both on hierarchical ordering of spherical environments (HOSE)...

New generation of software brings higher productivity and efficiency to analytical laboratories, while adding complete, accessible, and re-usable analytical characterization to the modern informatics environment. Toronto, Canada (March 12, 2012)—Advanced Chemistry Development, Inc., (ACD/Labs) is pleased to announce the impending release of the initial lineup of ACD/Labs Spectrus Workbooks, the next element of the ACD/Spectrus...

The practical implications of performing column characterization protocols (i.e. Tanaka) and their resultant chromatographic selectivity parameters using small dimension columns (i.e. 50 x 2.1 mm I.D.) at high pressures have been critically compared to those obtained using conventional LC methodology. Retention factors should be corrected for the system extra column volume even when determined on...