Chemometrics & Informatics / Ezine
Journal Highlight: Chemometric analysis for optimizing derivatization in gas chromatography-based procedures
Date: Jan 23, 2012
Author:
Polish scientists have used principal component analysis to help optimize the derivatization of oestrogenic steroids such as estrone and estradiol prior to separation by gas chromatography.
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Vendor Column: Designing a Standardized Laboratory Informatics Environment for Quality Operations
Date: Jan 16, 2012
Author: Chris Stumpf
Welcome to the second in a series of features from Chris Stumpf, a marketing manager at Waters Corporation who focuses on Lab Informatics. Every two months, Chris publishes a new informatics-related article which we hope will build into a worthwhile compendium of informatics material. This month, Chris describes the important concepts to consider when designing a standardized laboratory informatics environment operating in GxP.
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Forensic fingerprinting: The smoking gun
Date: Jan 15, 2012
Author: David Bradley
UK scientists have used capillary-scale ion chromatography and suppressed conductivity detection to analyse gunshot residues, sweat and latent fingerprints. The statistical techniques used to extract the data can reveal whether fingerprints were left by someone who fired a gun and even whether or not they smoke.
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Polycyclic aromatic hydrocarbons: heavy testing
Date: Dec 13, 2011
Author: David Bradley
Complex heavy fuel oil mixtures can be analysed for their polycyclic aromatic hydrocarbon content using multivariate curve resolution and alternating least squares on their chromatographic and mass spectrometric data, according to research published in Analytical Chemistry.
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Journal Highlight: Chemometric analysis of gas chromatographic data - investigation of enological parameters of a bag-in-box white wine as affected by storage time and temperature
Date: Dec 12, 2011
Author:
Score plots from the principal component analysis of gas chromatography data for wine extracts showed grouping trends that were influenced by storage time and temperature. PCA loading plots revealed that changes in chemical profiles were different for wines held at different storage temperatures. Storage time could be predicted accurately by partial least squares regression of the GC data, and, in general, the enological parameters could be predicted accurately from GC fingerprints.
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Journal Highlight: Characterization of a comprehensive flavor database
Date: Nov 17, 2011
Author:
The highly complex and multidimensional nature of flavor perception challenges our ability to both predict and design new flavor entities. Toward this endeavor, classifications of odor descriptors have previously been proposed. In this work, the authors developed a fingerprint-based representation of a large data set collected from many sources over the course of more than 40 years.
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Vendor Column: Reducing System Complexity by Standardizing Laboratory Informatics Solutions
Date: Nov 17, 2011
Author: Chris Stumpf
Welcome to the first in a series of features from Chris Stumpf, a marketing manager at Waters Corporation who focuses on Lab Informatics. Every two months, Chris will publish a new informatics-related article which we hope will build into a worthwhile compendium of informatics material. This month, Chris looks at how a wealth of new standardized informatics solutions are helping the scientist to reduce the drudgery of manual data management in the lab.
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Fat profile: breast cancer biomarkers laid bare
Date: Nov 15, 2011
Author: David Bradley
A multivariate statistical analysis of gas-chromatograph-mass spectrometry data has allowed one team to identify possible biomarkers for breast cancer simply from free fatty acid profiles.
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Journal Highlight: Chemometrics in fuel science: demonstration of the feasibility of chemometrics analyses applied to physicochemical parameters to screen solvent tracers in Brazilian commercial gasoline
Date: Oct 20, 2011
Author:
Commercial gasolines were collected from gas stations located in the Midwestern Sao Paulo State, and analyzed by several physicochemical methods established by ANP Resolution 309. Statistical and exploratory chemometric techniques were employed to discriminate the presence of solvents markers. Results showed that physicochemical parameters such as T10, T90, RON, benzene, saturated and aromatic describe satisfactorily the presence of solvent marker. SIMCA algorithm reveals sensitivity in the training and...
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Calculating spectra: quantum insights into Raman
Date: Oct 15, 2011
Author: David Bradley
The first calculations of Raman optical activity spectra using coupled-cluster theory - one of the most reliable quantum chemical methods available - have been used to provide new insights into the scattering of polarized light from chiral molecules.
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