Chemometrics & Informatics @ spectroscopyNOW

This channel covers research and development into all aspects of chemometric and informatic techniques used in chemical data analysis, including quality control and batch monitoring as well as experimental design and signal processing using PCA, MVA, PARAFAC, PLS, and LIMS.

Monthly Highlight

Last Month's Most Accessed Feature: Better bread and beer: Chemometric bakeoff

The use of multivariate data has allowed researchers from the Department of Food Science (FOOD) at the University of Copenhagen in Denmark to build a regression model of the analysis of whole grains at long near-infrared wavelengths obtained with a supercontinuum laser. The research could improve our understanding of the chemistry of food ingredients with implications for improving bread and beer.

Read More thumbnail image: Last Month's Most Accessed Feature: Better bread and beer: Chemometric bakeoff

Now available on-demand
Optimize Laboratory Productivity through System Utilization Monitoring and Business Analytics

System utilization is often recognized as the key to unlocking operational insights for effective laboratory productivity. However, the definitions of system utilization can vary greatly and can have dramatically different use models. Join us to discover the many ways to look at and interpret utilization data as well as other asset management data to build a complete picture of your lab. In this webinar, we will cover the multiple sources of utilization data, review the benefits and limitations of each...

Read More thumbnail image: <font color=red>Webinar<br/>Now available on-demand<br/></font>Optimize Laboratory Productivity through System Utilization Monitoring and Business Analytics

Advertorial Feature

Wiley Spectra Lab:
The World's Largest Spectral Database

thumbnail image: <font size=3>Wiley Spectra Lab:</font><br/>The World's Largest Spectral Database

Wiley Spectra Lab is an expert spectral data system that uses empirical spectral data and advanced software to help chemists, toxicologists, and life scientists confidently identify chemical substances. Powered by the KnowItAll® analytical platform by Bio-Rad, Wiley Spectra Lab provides researchers with access to 2.2 million MS, NMR, and IR spectra – the broadest and largest collection in the world.

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Network premiere for fumarase-insufficient cells

Ryan De Vooght-Johnson

Jan 16, 2018

thumbnail image: Network premiere for fumarase-insufficient cells

Fumarase is an important enzyme, and work with rats suggested that low levels may affect amino acid levels and possibly be associated with hypertension. Scientists in China have examined the metabolites of human cells that had been genetically altered to be deficient in fumarase, comparing them to the metabolites from control cells using GC-MS and chemometric methods, such as pathway analysis.

DESI-MS has been used to differentiate oral tongue squamous cell carcinoma from adjacent normal epithelium using PCA-LDA of the spectra, the m/z 700–900 prediction model showing a 91% accuracy rate.

Astronomers using information from the Green Bank Telescope and a lot of chemical nous have made the first definitive interstellar detection of benzonitrile, an aromatic molecule that could provide a missing link between simpler organic compounds and polycyclic aromatic hydrocarbons.

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Selected key technologies of the analytical science industry are discussed by Steve Down with reference to burgeoning application areas and the scope for future improvements.

We are proud to announce a new series of educational webinars run in collaboration with Chromedia, COAST, and SciMind, a product of the American Chemical Society. These webinars will build into a must-have set of tutorial materials for the analytical scientist.

This glossary of chemometrics terms is provided with the permission of Bryan Prazen of the Synovec Group, Department of Chemistry, University of Washington.

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High quality, peer-reviewed original research, reviews and short communications in the fundamental and applied aspects of chemometrics ensure that this international journal is the journal of choice for chemists, statisticians and mathematicians working with chemical data.

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New Thought Leader for Agilent


Nov 21, 2017

Agilent Technologies has presented its latest Thought Leader Award to Jiandong Jiang, director of the Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College in Beijing, China.

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Waters Empower Cloud

Date: Mar 8, 2017

Thomas Tucker from Waters Corporation discusses Empower Cloud, a cloud deployable, compliance ready enterprise Chromatography Data Software (CDS).

thumbnail image: Waters Empower Cloud
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