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Journal Highlight: Big (bio)chemical data mining using chemometric methods: A need for chemists

Date: Apr 16, 2018

Author: spectroscopyNOW

The capabilities and versatility of chemometric methods have been discussed in light of the big (bio)chemical data challenges that are being encountered in chromatographic, spectroscopic and hyperspectral imaging measurements, with an emphasis on their application to omics sciences.

Read More thumbnail image: Journal Highlight Big biochemical data mining using chemometric methods A need for chemists

Listeria proof: Cheminformatics offers antibiotic alternative

Date: Apr 15, 2018

Author:

A new avenue for fighting antibiotic resistance in deadly bacteria may well have been opened up through cheminformatics, thanks to a proof-of-concept study by researchers in the USA.

Read More thumbnail image: Listeria proof Cheminformatics offers antibiotic alternative

Thermal Gradient Separation optimised by simulation

Date: Apr 1, 2018

Author: Ryan De Vooght-Johnson

High-temperature thermal gradient interaction chromatography (HT-TGIC) is a method that involves putting copolymers through heated columns in order to determine their chemical composition distribution (CCD), i.e. the ratio of the different monomer units. Scientists from Bangkok and Canada used mathematical modelling to examine the effect of having multiple adsorption/desorption stages during HT-TGIC elution, so-called multiple high-temperature thermal gradient interaction chromatography (m-HT-TGIC).

Read More thumbnail image: Thermal Gradient Separation optimised by simulation

Journal Highlight: Significance of variables for discrimination: Applied to the search of organic ions in mass spectra measured on cometary particles

Date: Mar 19, 2018

Author: spectroscopyNOW

Several statistical methods have been used to generate variables from the SIMS data measured on the comet 67P/Churyumov-Gerasimenko to confirm the presence of organic substances in cometary matter, probably a complex macromolecular mixture.

Read More thumbnail image: Journal Highlight Significance of variables for discrimination Applied to the search of organic ions in mass spectra measured on cometary particles

Sagacious examination helps sage identification

Date: Mar 15, 2018

Author: Ryan De Vooght-Johnson

The roots of the medicinal plant Salvia miltiorrhiza or danshen are widely used in traditional Chinese medicine (TCM), but are sometimes fraudulently substituted by other Salvia (sage) species. Researchers from the Shenzhen Institute for Drug Control and the University of Macao (both China) developed a method to distinguish Salvia miltiorrhiza from two related species using HPLC and chemometric methods.

Read More thumbnail image: Sagacious examination helps sage identification

Learning from machines: Chemical yield prediction

Date: Mar 15, 2018

Author: David Bradley

Chemists in the US have found a way to predict reaction yields accurately while varying up to four reaction components using artificial intelligence.

Read More thumbnail image: Learning from machines Chemical yield prediction

DEREK deals with diabetes drug degradation products

Date: Mar 1, 2018

Author: Ryan De Vooght-Johnson

It is important to identify the degradation products of pharmaceutical compounds and to investigate their toxicity. Scientists from the National Institute of Pharmaceutical Education and Research in India used UHPLC and LC-MS to identify degradation products of the diabetes drug canagliflozin, using the toxicological software packages TOPKAT and DEREK to look at their likely toxicity.

Read More thumbnail image: DEREK deals with diabetes drug degradation products

Polarity parameters put in place by QSPR

Date: Feb 15, 2018

Author: Ryan De Vooght-Johnson

Computational prediction of relative retention times for HPLC can, in theory, save the running of numerous trials when developing new methods. Scientists from the Islamic Azad University in Tehran, looked at the prediction of solute polarity parameters, which can be used to calculate retention times, using a support vector machine technique and an enhanced replacement method.

Read More thumbnail image: Polarity parameters put in place by QSPR

The trouble with mass: Multivariate metabolism

Date: Feb 15, 2018

Author: David Bradley

A new analytical approach to the data by a team from Spain and the UK might have solved the riddle of why the bigger an animal is the lower its basal metabolic rate, the minimum energy used to stay alive.

Read More thumbnail image: The trouble with mass Multivariate metabolism

Journal Highlight: Source determination of red gel pen inks using Raman spectroscopy and ATR-FTIR spectroscopy combined with Pearson's product moment correlation coefficients and principal component analysis

Date: Feb 12, 2018

Author: spectroscopyNOW

The potential combination of Raman spectroscopy and ATR-FTIR spectroscopy with Pearson's product moment correlation coefficients and PCA has been examined to determine the actual source of red gel pen ink used to write a simulated threatening note.

Read More thumbnail image: Journal Highlight Source determination of red gel pen inks using Raman spectroscopy and ATR-FTIR spectroscopy combined with Pearsons product moment correlation coefficients and principal component analysis
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