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Heavy metal from cars: Statistical analyses of spectra

Date: Mar 15, 2017

Author: David Bradley

Multivariate statistical techniques, principal component analysis (PCA), and hierarchical cluster analysis have been used to process data on metal pollutants in a densely populated city based on atomic absorption spectra.

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Fab separations for Fab antibodies predicted by QSAR?

Date: Mar 1, 2017

Author: Ryan De Vooght-Johnson

Since an increasing array of separation methods are now used for proteins, interest is growing in using computational methods, such as quantitative structure–activity relationship (QSAR) calculations, to predict the likely response of proteins of interest to different systems, so that separations can be predicted. Researchers have used QSAR to predict the response of various antibody Fragment antigen-binding (Fab) fragments in different separation systems, with varying degrees of success.

Read More thumbnail image: Fab separations for Fab antibodies predicted by QSAR

Superhard: Calculating a nitrogen fix

Date: Feb 15, 2017

Author: David Bradley

An international team has used chemical computation to predict the existence of a novel superhard material that also has unusual electrical properties.

Read More thumbnail image: Superhard Calculating a nitrogen fix

Supercritical chromatography and chemometrics capture cannabis compounds

Date: Feb 15, 2017

Author: Ryan De Vooght-Johnson

Cannabis is a popular illegal drug, but is also increasingly used for medicinal purposes. A new, rapid UHPSFC method for determining the different compounds in cannabis has been developed by a team from the University of Mississippi, who went on to group different cannabis samples using chemometric methods.

Read More thumbnail image: Supercritical chromatography and chemometrics capture cannabis compounds

Journal Highlight: Variable clustering and spectral angle mapper-orthogonal projection method for Raman mapping of compound detection in tablets

Date: Feb 13, 2017

Author: spectroscopyNOW

Raman mapping and a variable clustering approach have been used to accurately characterize the composition of tablets with multiple components.

Read More thumbnail image: Journal Highlight Variable clustering and spectral angle mapper-orthogonal projection method for Raman mapping of compound detection in tablets

Multi-component medicine made manageable by mass spectrometry

Date: Feb 1, 2017

Author: Ryan De Vooght-Johnson

The Chinese medicine Deng-Zhan-Sheng-Mai, used to treat stroke patients, consists of a mixture of four different herbal extracts, each containing a wide variety of compounds, thus giving a huge headache to analysts. Researchers from Fudan University, Shanghai and China Pharmaceutical University, Nanjing used LC-MS, along with chemometric methods, such as hierarchical cluster analysis, principal component analysis and bivariate correlation analysis, to bring order to the chaos, recommending that nine...

Read More thumbnail image: Multi-component medicine made manageable by mass spectrometry

Journal Highlight: Fast sampling, analyses and chemometrics for plant breeding: Bitter acids, xanthohumol and terpenes in lupulin glands of hops (Humulus lupulus)

Date: Jan 16, 2017

Author: spectroscopyNOW

High throughput screening of lupulin glands composition, by fast analyses and chemometrics, was used for breeder selection of hops with key flavour attributes.

Read More thumbnail image: Journal Highlight Fast sampling analyses and chemometrics for plant breeding Bitter acids xanthohumol and terpenes in lupulin glands of hops Humulus lupulus

Prickly pear: Statistical chemicals

Date: Jan 15, 2017

Author: David Bradley

Chemical statistics have been used in the analysis of extracts from two common species found on the Mediterranean, the prickly pear and the peacock's tail seaweed; the chemicals show promise in easing symptoms of Alzheimer's and Parkinson's disease.

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Biomarkers of breast cancer

Date: Jan 12, 2017

Author: Ryan De Vooght-Johnson

The success of cancer treatment hinges on the stage at which the disease is detected, making biomarkers that flag up early signs of the disease an important goal for cancer research. Now a group of scientists from the Czech Republic has found a new set of biomarkers for breast cancer based on the levels of lipids expressed by cancer cells.

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Iranian chemists identify Russian chemical warfare agents

Date: Jan 1, 2017

Author: Ryan De Vooght-Johnson

All chemical weapons were banned by the Chemical Weapons Convention, but concerns about the possible use of these substances still persist. Writing in Rapid Communications in Mass Spectrometry, Iranian researchers disclose GC/MS and LC-MS/MS methods for detecting a number of the obscure ‘Novichok’ chemical warfare agents.

Read More thumbnail image: Iranian chemists identify Russian chemical warfare agents
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