This paper discusses the ACD/Spectrus Processor, the new all-in-one analytical data processing and chemical characterization software.

TNFa blocker biopharmaceuticals represent an important and successful class of protein drugs used in the treatment of several autoimmune diseases. Bioassays are indispensible tools in biopharmaceutical drug development and commercialization that are used to quantify biological activity and stability of drugs or drug candidates. The automation of these assays can serve to create an accurate, robust process which can allow the researcher to perform other more important functions.

Transcreener® ADP2 Assays are homogenous assays with fluorescent readouts that enable the detection and screening of established drug targets including protein and lipid kinases, as well as emerging targets such as carbohydrate kinases, triphosphatases, heat shock proteins and other ATPases.

Lexicon Pharmaceuticals have demonstrated that a practical automated verification system using HPLC, LC/MS, and 1D and 2D NMR can be implemented in an industrial/pharmaceutical environment. This system has proven to be robust, and provides added value to compound collection integrity and quality.

LIMS are useful in managing certain types of data for quality management and sample tracking. However, these systems are generally limited in the types of information they can process and store. A unique automated quality management system has been developed and implemented at a fragrance manufacturer to evaluate chromatographic and spectral data of samples during quality testing.

Interaction of a nasal spray product with the patients’ body depends on key variables such as the particle size of the delivered droplets and the suspended active pharmaceutical ingredient (API). The particle size of the drug can be an important parameter for the rate of dissolution and availability to sites of action within the nose.

Isothiazolinones are used as preservatives, biocides and desinfectants in variety of industrial and domestic applications. The purpose of this study was to develop and optimize an LC–MS/MS method that would enable the determination without any derivatization or preconcentration step of isothiazolinones used in membrane technology for water purification and in household products, at levels relevant for the water cycle.

In the post acqusition analysis of comprehensive -omics data the pre-processing pipe-line is crucial to extract the maximum possible amount of information from the data. Here we show a processing pipe-line for (1D)H-NMR and (2D)X/MS data comprising; feature detection, inter-sample feature alignment and internal-standard free normalization that outperforms today’s state-of-the-art processing schemes.

In metabolic profiling, multivariate data analysis techniques are used to interpret 1D 1H–NMR data. Multivariate data analysis techniques require that peaks are located in the same variables in every spectrum – this requirement is not met in native NMR spectra. Current state-of-the-art alignment algorithms are unable to align peaks when the spatial order of the peaks changes. We present the Fuzzy Generalized Hough Transform alignment which solves the alignment problem.

NMR can be used for the quantification of minute quantities of standard compounds. The high specificity of NMR signals permits absolute quantifications independent of the presence of impurities. The feasibility and limits of NMR application are demonstrated through the analysis of algal toxins and polar substances in butter.