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.

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Now available on-demand

Quality in the Laboratory

Quality is of extreme importance for labs. However, it is often seen as the responsibility of the quality manager and its importance and impact on your own work is not always well understood. In this webinar, Peter Kootstra will reinforce how quality can improve your performance and your work satisfaction.

Read More thumbnail image: <font color=red>Webinar<br/>Now available on-demand</font><br/>Quality in the Laboratory

Last Month's Most Accessed Feature: Recent Perspectives and Reviews from the Journal of Chemometrics

Over the course of the last year, the the Journal of Chemometrics has published a series of perspective and review papers as well as a new regular column which includes a review of the origins of chemometrics and a back-to-basics primer.

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Compound Search

thumbnail image: <font size=3 color=black><b>Compound Search</b></font>

Two seconds here could save you months in the lab by using Wiley's Compound Search tool. Check the database coverage now... it's free!         We understand that you don't have time to wade through thousands of results. Compound Search's sole purpose is to tell you whether a compound appears in a specific database so that you'll know whether that database meets your needs. To speed this up, we provide exact structure matches only. Compound Search enables users to perform...

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An iterative k-t principal component analysis algorithm with nonrigid frame-to-frame motion correction has been proposed for dynamic contrast-enhanced three-dimensional perfusion imaging.

It's only natural: Metabolomics plugin

David Bradley

Aug 15, 2014

thumbnail image: Its only natural Metabolomics plugin

In metabolomics experiments, spectral fingerprints of metabolites with no known structural identity are detected routinely. Researchers in the UK have now taken a cheminformatics approach to this problem that lets them measure how similar these unknowns are to known natural product molecules so that they can add this factor to a better ranking of the correct structures in the results list for screening and further investigation.

Multivariate regression analysis has been used to investigate associations between reported food and drink consumption among 656 women in the first trimester of pregnancy and measures of urinary phthalate metabolite concentrations based on data from a multicentre cohort study, The Infant Development and Environment Study (TIDES). The conclusions, as is common with self-reported data, are mixed and new research is suggested.

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Data analysis is a vital part of science today, and in assessing quality, multivariate analysis is often necessary in order to avoid loss of essential information.

The emphasis of this book is on understanding the principles and applications behind the main ideas in chemometrics, which can then be applied to a wide variety of problems in chemistry, chemical engineering and allied disciplines.

Factor analysis is a mathematical tool for examining a wide range of data sets, with applications especially important to the design of experiments (DOE), spectroscopy, chromatography, and chemometrics. In this free chapter from "Factor Analysis in Chemistry" Edmund Malinowski introduces the technique, declaring that "every problem has a solution"!

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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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