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Advanced Spectral Searching and Database Building with KnowItAll

Bio-Rad
20 Sept 2011
Roger Wayman
Administrator / Office Personnel

Product news

Bio-Rad Laboratories, Inc. has announced an unlimited spectral range and resolution feature in version 9.0 of its KnowItAll® software.

KnowItAll 9.0 allows users to store spectra in a user database at the precise range and resolution at which each spectrum was measured rather than being forced to conform to a fixed range and resolution for the entire database. As a result, users have more control over their data and can perform more accurate spectral searches that compare experimental spectra to reference databases.

"Technological advances have changed disk space and computational time limitations of computer search methods, making possible major advances in spectroscopic computing," explained Gregory M. Banik, Ph.D., General Manager, Bio-Rad Informatics. "Removing constraints on spectral data is critical to those who perform spectral searches or store spectral data, since altering an original spectrum's resolution has a significant impact on search results. With KnowItAll 9.0, researchers can preserve the integrity of their spectral databases. In addition, they have access to search software that follows best practices defined by the most recent research conducted by spectral search experts at Bio-Rad Laboratories as well as American Society for Testing and Materials standards."

Additional features in the KnowItAll 9.0 release include:

• Independent management of properties from multiple analytical techniques in user databases
• User database creation simplified
• New structure drawing tools to comply with IUPAC structure drawing guidelines
• Higher resolution spectra in HaveItAll® IR, NIR, Raman database subscriptions
• Spectra added to HaveItAll IR, UV-Vis, and NMR database subscriptions.

Spectral Searching

Researchers use spectral search software to identify unknown substances and verify the composition of synthesized materials in a number of applications and industries. First, precision instruments measure a substance and produce a spectrum, which is expressed as a graph showing a series of peaks and valleys that is specific to the sample material. That spectrum is then compared with a database of the measured spectra of known substances. If a matching spectrum is found, the material in question can be identified. Bio-Rad's KnowItAll solutions provide search software tools, as well as an extensive collection of reference spectra used in this type of analysis.

KnowItAll Informatics Software

Bio-Rad's KnowItAll Informatics System is a fully integrated chemistry software and database package that provides scientific researchers multiple tools, including database building and management, search, analysis, structure drawing, and reporting all within a single user interface. The system offers fully flexible and expandable solutions for Infrared (IR), Raman, Near IR (NIR), Nuclear Magnetic Resonance (NMR), Mass Spectrometry (MS), Ultraviolet-Visible (UV-Vis) spectroscopy, chromatography, chemometrics, and metabolomics.

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Gas ChromatographyGas chromatography (GC) is an analytical technique used to separate and quantitate mixtures of small and volatile compounds. Gas chromatographs or GC systems include components such as GC columns, detectors, pumps and autosamplers. Choose from packed or capillary GC columns, flame ionization (FID), photoionization (PID) electron capture detectors and selective or non-selective detectors. Find the best gas chromatographs in our peer-reviewed product directory: compare products, check customer reviews and receive pricing direct from manufacturers.UHPLC and HPLCHigh performance liquid chromatography (HPLC) and ultra high performance liquid chromatography (UHPLC), also known as UPLC, are analytical techniques used to separate, identify and quantitate components of complex mixtures including biological samples such as proteins and lipids as well as chemical mixtures of pesticides, drugs and oils. Both techniques are liquid chromatographic methods but differ by operating pressures (HPLC < 6000 psi < UHPLC ). Components of HPLC and UHPLC systems include columns, detectors, pumps, autosamplers and column heaters. Explore a range of UHPLC and HPLC columns for your specific sample needs including reverse phase, normal phase, ion exchange, HILIC, ion exclusion and size exclusion columns. For more specialized HPLC, explore FPLC, countercurrent LC and simulated moving bed systems. Find the best UHPLC and HPLC equipment in our peer reviewed product directory: compare products, check customer reviews and receive pricing direct from manufacturers.Infrared / IR SpectroscopyInfrared (IR) spectroscopy measures the interaction of infrared light with a sample, including transmission, reflectance & absorbance, facilitating the identification of analytes. Equipment used for quantitative analysis includes Fourier-transform infrared (FTIR) spectrometers, infrared cameras, FTIR gas analyzers, as well as attenuated total reflectance (ATR) accessories and pellet or film presses. Find the best IR spectroscopy products in our peer-reviewed product directory: compare products, check customer reviews and receive pricing direct from manufacturers.LC-MSLC-MS (liquid chromatography-mass spectrometry) systems and equipment are used for separation and quantitative analysis of complex mixtures, combining liquid chromatography and mass spectrometry. Quantify proteins, contaminants, pesticides or screen for drug metabolites with a high level of sensitivity. LC-MS systems and equipment include reverse phase, normal phase and specialized columns integrated with various MS detectors such as time-of-flight (TOF), quadrupole, orbitrap or ion trap mass analyzers. LC-MS/MS instruments equipped with a qTOF or triple quadrupole analyzer give greater sensitivity and resolving power to your analysis. Find the best LC-MS equipment in our peer-reviewed product directory: compare products, check customer reviews and receive pricing direct from manufacturers.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. Near Infrared SpectroscopyNear-infrared (NIR) spectroscopy measures the interaction of near-infrared light with a sample, including transmission, reflectance and absorbance, facilitating the identification of analytes. Measurements can be conducted using a Fourier-transform near infrared (FT-NIR) spectrometer, while there are also UV-Vis- NIR spectrophotometers that measure a broader spectrum of wavelengths. Find the best NIR spectroscopy products in our peer-reviewed product directory: compare products, check customer reviews and receive pricing direct from manufacturers.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.Raman SpectroscopyRaman spectroscopy is used to discern the vibrational and rotational states of molecules and hence the chemical composition of a sample by measuring the inelastic scattering of monochromatic light. Explore a range of Raman spectrometers, including handheld/portable Raman spectrometers for QC/QA labs and in situ spectrometers for processes. Conduct Raman imaging for microanalysis of mixed samples using a Raman microscope. Raman spectrographs are also available. Find the best Raman spectroscopy products in our peer-reviewed product directory: compare products, check customer reviews and receive pricing direct from manufacturers.UV-Visible SpectroscopyUltraviolet-visible (UV-Vis) spectrophotometers are used to measure the interaction of UV and visible light with a sample, including transmission, reflectance & absorbance. The two major instrument classes are single-beam or double-beam spectrophotometers. More specialized equipment includes colorimeters, spectroradiometers and refractometers. Portable and microvolume spectrophotometers are also available. For the modular spectroscopy lab, explore a range of light sources for combination with a spectrograph/spectrometer and optics. Find the best UV-Vis spectroscopy products in our peer-reviewed product directory: compare products, check customer reviews and receive pricing direct from manufacturers.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.Software PlatformsSoftware platforms are useful for various stages of laboratory experiments from data collection to data storage and processing. For instance lab software is available for system control, data management, data analysis and qualification / validation.GC-MS GC-MS (gas chromatography-mass spectrometry) instruments and equipment are used to separate, quantify and identify mixtures of small and volatile compounds, such as polycyclic aromatics, fatty acids and alcohols. Often used in drug detection, forensic investigation and environmental analysis for pesticides and contaminants, GC-MS is a powerful addition to your lab’s analytical capabilities. GC-MS/MS instruments equipped with a qTOF or triple quadrupole analyzers can give greater sensitivity and resolution to your analysis. Find the best GC-MS instruments and equipment in our peer-reviewed product directory: compare products, check customer reviews and receive pricing direct from manufacturers.

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Advanced Spectral Searching and Database Building with KnowItAll