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: Wine discrimination: Chemometric distinction

The analysis of gas chromatography and quadrupole mass spectrometry data obtained after solid-phase extraction of wine samples can be carried out by using partial least squares discriminant analysis. The approach can successfully discriminate between wines based on geographical origin as well as wine type and vintage and has proven itself with wine from the Azores, the Canary Islands and Madeira.

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Webinar
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.

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Advertorial Feature

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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Ezines

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Chemometrics has been applied to compare two versions of a biotech process and identify process steps where significant differences exist as well as the parameters that cause these differences.

To dye for: No more

David Bradley

Oct 15, 2014

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A combination of an iteratively cubic spline fitting baseline correction method with discriminant partial least-squares qualitative analysis can be used to pluck evidence of banned additives from food samples analysed with surface-enhanced Raman spectroscopy (SERS), quickly revealing the presence of compounds such as Sudan I dye, Rhodamine B and Malachite green.

Bacterial phenotypic diversity of cultures of Staphylococcus aureus grown under variable sets of environmental conditions was characterized by FTIR spectroscopy, using different spectral preprocessing methods in combination with scaling methods in principal component analysis.

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Education

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

This free chapter from "Chemometrics: From Basics to Wavelet Transform" discusses the principles of chemometrics and how it can help the busy analytical chemist.

Spectral measurement is often the method of choice in qualitative and quantitative analysis of chemical mixtures. I

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Journals

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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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Blog

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Food firmness predicted from combined acoustic and optical data

Steve Down

Oct 30, 2014

The firmness of peaches, and other fruit, can be estimated accurately by a non-destructive method combining acoustic and optical measurements.

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Videos

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Pittcon 2014 Editors' Gold Award – Texas Instruments

Date: Mar 10, 2014

Eileen Skelly Frame talks with this year's Pittcon Editors' Award Gold winners, Texas Instruments, about their DLP NIR scan technology.

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