|Processing and Managing Analytical Data to Extract and Share Knowledge – How Far We’ve Come and Why It’s So Hard?|
Michael Boruta and Sanjivanjit K. Bhal, Advanced Chemistry Development, Inc.
This paper discusses the ACD/Spectrus Processor, the new all-in-one analytical data processing and chemical characterization software.
|Validation of an Automated Cell-Based Bioluminescent TNFa Blocker Bioassay|
Brad Larson, Tracy Worzella, Rich Moravec, Neal Cosby, Frank Fan, Teresa Surowy and Peter Banks
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.
|SpectraMax® Microplate Readers: A complete solution for Transcreener® assays|
Cathleen Salono, Caroline Cardonnel, Kasia Proctor and Cathy Olsen
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.
|Ensuring the Quality of Registered Compounds in a Drug Discovery Environment – A Multidisciplinary Approach|
Ryan Sasaki and Tara Sinclair
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.
|A Self-Monitoring Quality Management System Incorporating Spectral and Chromatographic Data|
David Snyderman, Colin Read and Tara Sinclair
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.
|Characterizing a Nasal Spray Formulation from Droplet to API Particle size|
D Huck, P Kippax, A Virden and Carl Levoguer
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.
|Trace Analysis of Isothiazolinones in Water Samples by Large-Volume Direct Injection Liquid Chromatography Tandem Mass Spectrometry|
P. Speksnijder, J. van Ravestijn, and P. de Voogt
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.
|An improved data processing pipe-line for comprehensive H-NMR and X/MS -omics data|
R. J. O. Torgrip, K. M. Åberg, E. Alm
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.
|Alignment of 1H-NMR data using a Generalized Fuzzy Hough Transform|
Erik Alm, Leonard Csenki, Ralf J.O. Torgrip, K. Magnus Åberg, Lars I. Nord, Ina Schuppe-Koistinen and Johan Lindberg
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.
|1H NMR for the Accurate Quantification of Analytical Reference Standards|
Jan Schripsema, Denise Dagnino and Peter Verhaert
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.
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