Metabolomics research software

Friday, 08 December, 2006 | Supplied by: Bio-Rad Laboratories Pty Ltd

Version 7.5 of the KnowItAll Informatics System offers enhancements to many of the applications featured in previous versions of the platform and features a new edition of the software, the KnowItAll Informatics System - Metabolomics Edition for metabolomics research.

KnowItAll Informatics System - Metabolomics Edition integrates Infometrix Piroutte chemometrics technology with the KnowItAll platform, databases and NMR (nuclear magnetic resonance) tools. It is an end-to-end metabolomics research platform, providing spectral analysis and chemometrics tools in addition to links to metabolic pathways for metabolite/biomarker identification.

The integration of these technologies allows researchers performing metabolic profiling studies to manage and analyse data easily in their search for relevant biomarkers. This capability is useful for distinguishing normal versus abnormal biological systems, response to drug treatment and toxicological evaluation in disease treatments.

Other features and enhancements of version 7.5 of the KnowItAll Informatics System include the AnalyzeIt MVP application which offers a peak alignment feature to adjust and correct unwanted spectral shifts before chemometric analysis.

IntelliBucket technology offers a data binning approach based on Bio-Rad's Overlap Density Heatmap technology, permitting flexible analysis of NMR spectra for optimal results. Researchers can now generate 'trajectory' plots within the KnowItAll system. The trajectory maps the time course of a metabolic response or dosage response to a xenobiotic treatment. A 'class separation' feature provides a quantification of the degree of separation between different classes of objects in a principal component analysis (PCA) study.

Researchers can now use loadings plots derived from PCA studies performed using the KnowItAll system as a search query against a metabolite database in identifying potential biomarkers. A Stereo Viewing data visualisation tool for 3D structures and 3D data plots is included. Other features include improved record and property handling for the MineIt data mining and database building application; improvements to NMR pre-, post- and batch processing of data, as well as a peak picking algorithm; report templates allow researchers to share results/output for a typical NMR-based metabolomics experiment; a database of 1H and 13C NMR spectra of metbolites for identifying potential biomarkers of metabolomics experiments, generated from the BioMagResBank (BMRB); and a technology for maximum common substructure (MCS) analysis that generates a tabular list of all maximal common substructures found by the pair-wise comparison of all structures in the data set along with the total number of occurrences of that substructure in the entire data set. This technology allows easy visual assessment of the degree of structural similarity in a dataset and complement.

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