Chemometrics & Informatics / Ezine
Cocaine hydrolysis: correlating activity for addiction therapy
Date: Feb 15, 2011
Author: David Bradley
The interaction of novel substrates for the enzyme butyrylcholinesterase (BChE) and mutants have been investigated using computational and correlation studies. The insights revealed could improve our understanding of how this enzyme, which metabolizes cocaine, might be modulated in drug therapy and the development of anti-addiction drugs.
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Journal Highlight: Assessment of the water quality of a river catchment by chemometric expertise
Date: Jan 21, 2011
Author:
This present paper deals with the successive application of self-organizing map (SOM) classification and Hasse diagram technique (HDT) as chemometric tool for assessment of river water quality.
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Upside to H1N1: informatics clues to multiple vaccine
Date: Jan 15, 2011
Author: David Bradley
The 2009 H1N1 influenza pandemic infected an estimated 60 million people and hospitalized more than 250,000 in the USA. But, it brought with it informatics clues about how to make a vaccine that could protect against multiple strains of influenza.
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Variable selection in regression - a tutorial
Date: Dec 21, 2010
Author:
This paper provides a practical guide to variable selection in chemometrics with a focus on regression-based calibration models. Several approaches such as genetic algorithms, jack-knifing, forward selection, etc., are explained; it is also explained how to choose between different kinds of variable selection methods. The emphasis in this paper is on how to use variable selection in practice and avoid the most common pitfalls.
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Product distortion: chemical yields exaggerated by uncalibrated instrumentation
Date: Dec 15, 2010
Author: David Bradley
A critique by chemists at Brock Universitt of how synthetic product yields are reported suggests that a lack of calibration could be distorting data from nuclear magnetic resonance spectroscopy, chromatography and mass spectrometry.
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Finding relevant clustering directions in high-dimensional data using Particle Swarm Optimization
Date: Nov 23, 2010
Author:
A method based on Particle Swarm Optimization is proposed and described for finding subspaces that carry meaningful information about the presence of groups in high-dimensional data sets.
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FAAH and away: chemometrics finds novel analgesics
Date: Nov 15, 2010
Author: David Bradley
Quantitative structure-activity relationship (QSAR) analysis of a series of fatty acid amide hydrolase (FAAH) inhibitors might lead to new drugs for pain relief as FAAH inhibitors interfere with various important metabolic processes linked to analgesia.
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Quality control of beverages using XRS allied to chemometrics: determination of fixed acidity, alcohol and sucrose contents in Brazilian cachaça and cashew juice
Date: Oct 21, 2010
Author:
The present work proposes a new method to evaluate parameters of quality control for beverages using X-ray spectrometry allied to the chemometric tools such as principal component analysis (PCA) and partial least square regression for one variable (PLS1). The chosen beverages were cachaça and cashew juice owing to their economic importance in Brazil.
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Testing milk : statistical approach reveals fat content through spectra
Date: Oct 15, 2010
Author: David Bradley
A partial least-squares regression models based on either selected regions or full Fourier-transform Raman spectra can reveal the fat content and profile of milk samples quickly and easily.
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Some common misunderstandings in chemometrics
Date: Sep 21, 2010
Author:
This paper describes a number of issues and tools in practical chemometric data analysis which are often either misunderstood or misused. Deciding what are relevant samples and variables, (mis-)use of common model diagnostics, and interpretational issues are addressed in relation to methods such as PCA and PLS.
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