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Bio-Rad Adds Chemometrics Enhancements to Version 7.8 of its KnowItAll<sup>®</sup> Informatics System for Advanced Spectral and Chemical Analysis

Bio-Rad
1 Mar 2007

Product news

Bio-Rad Laboratories, Inc., a multinational manufacturer and distributor of life science research and clinical diagnostics products, announced today the release of version 7.8 of its award-winning KnowItAll® Informatics System (Windows Client). The new release offers enhancements to many of the applications featured in prior versions of the KnowItAll platform including:

Chemometrics models to predict properties based on spectral, chromatographic, and other data
This release highlights capabilities resulting from further collaborations with Infometrix, Inc., the premier chemometrics software company. Chemometric models built with Infometrix' Pirouette® software can now be imported directly into the KnowItAll platform. These models can be used to make property predictions based on spectral, chromatographic, or other profile data. They can predict a range of properties including biological, chemical, and manufacturing process-related endpoints. All model types currently supported in Pirouette are supported in the KnowItAll system, including classification models (both single class and multiple class) and regression models (single property and multiple property). Prediction confidence estimates are also supported.

Database Projection Analysis to identify "markers" in a range of applications
Another feature in the 7.8 release is the addition of Database Projection Analysis to KnowItAll's AnalyzeIt™ MVP application. Database Projection Analysis is a tool for performing a more detailed analysis of the results from a Principal Component Analysis (PCA) that was run in the KnowItAll system.

Following PCA, Database Projection Analysis is performed by projecting a reference database, such as a suite of metabolite profiles or a Sadtler spectral database, into the space of the PCA results. The unclassified samples can then be easily matched to known materials, facilitating the identification of relevant features or markers in the original data. Database Projection Analysis has broad application in the field of chemometrics, including the direct identification of metabolites in metabolomics research.

Full data export/import capability with Infometrix' Pirouette
Bio-Rad's KnowItAll platform now supports full two-way export and import of data with Infometrix' Pirouette software for comprehensive chemometric analysis and model construction. The interoperability of the KnowItAll platform with Pirouette is a unique and complete solution for cheminformatic and chemometric data and model handling. This technology pairing expands the options available to customers of both software packages by allowing them to seamlessly exchange data between systems, making the packages even more complementary.

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Mass SpectrometryMass spectrometry (MS) is a powerful analytical technique used to identify and quantify molecules based on the mass-to-charge ratio of gas-phase ions. It provides detailed information about the structure, composition, and properties of compounds and is widely used across fields such as environmental monitoring, materials science, drug discovery and development, food and beverage testing, and wider chemical research. Key MS techniques include tandem mass spectrometry (MS/MS), liquid chromatography–mass spectrometry (LS-MS) and inductively coupled plasma (ICP-MS). Choosing from these wide range of techniques and technologies can be a daunting task, so keep up to date with scientific applications, performance expectations, and customer reviews here all in one place. Visit our product directory to receive quotes direct from the manufacturer. NMR and EPR SpectroscopyNuclear magnetic resonance (NMR) spectroscopy is used to resolve the local chemical environment of atomic nuclei with spin, revealing information on molecular structure, dynamic processes and chemical reactions of organic molecules, from proteins to synthetics. Electron paramagnetic resonance (EPR) also known as electron spin resonance (ESR) spectroscopy is used to detect and quantify paramagnetic species in a sample, including free radicals as transition metal ions. By immersing the sample in a strong magnetic field, both NMR and EPR spectrometers probe the sample with either radio waves or microwaves respectively. A range of benchtop, solid-state and time domain NMR spectrometers & EPR spectrometers are available, as well as NMR tubes, NMR solvents, software, coils, and magnets. Find the best NMR & EPR equipment in our peer-reviewed product directory: compare products, check customer reviews and receive pricing direct from manufacturers.ProteomicsProteomics is the systemic bioinformatics study of proteins and amino acids, including their structure, size, function and identification. Tools used in proteomics include chromatography, blotting and gels, protein arrays, mass spectrometry and ELISA and associated analysis software. Analyzers and proteomic systems should be sensitive, high resolution, fast and may be automated for high-throughput.Data AnalysisData analysis hardware and software is available to make data processing straight-forward yet powerful. Data software can be used for math and stats, technical graphing and image analysis. In addition, software is available for specific data analysis of electrophoresis, densitometry, ELISA and DNA sequencing.Chem / BioinformaticsCheminformatics and bioinformatics are computational techniques used in chemistry and biology, respectively, for data acquisition, processing and storage. Cheminformatics focuses on compound information, whereas bioinformatics is mainly applied to analysis and modeling of genomics, genetic and sequencing information. Hardware and software is available for data acquisition, analysis, management and storage.ADME-ToxicologyADME-toxicology (ADME-Tox) studies are used in pharmacology and pharmacokinetics to assess the activity/toxicity of drugs <i>in vivo</i> or <i>in vitro</i>. Find bioassays for absorption, distribution, metabolism, and excretion of drug molecules including cytotoxicity, transporter/permeability, metabolism and activity assays as well as hepatocytes and cell lines for ADME. Find the best ADME-toxicology products in our peer-reviewed product directory: compare products, check customer reviews and receive pricing direct from manufacturers.Molecular Recognition SoftwareMolecular recognition software is widely used to analyze DNA, RNA, proteins and chemicals. The software can be useful for graphical viewing, comparative analyses, high-throughput screening, genomics, proteomics and phylogenetics. Molecular recognition software uses bioinformatics tools and analyses such as BLAST searches and generates structural predictions, 3D structures and sequencing information.

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Bio-Rad Adds Chemometrics Enhancements to Version 7.8 of its KnowItAll<sup>®</sup> Informatics System for Advanced Spectral and Chemical Analysis