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Journal Highlight: Partial least squares discriminant analysis for chemometrics and metabolomics: How scores, loadings, and weights differ according to two common algorithms

Date: Jun 18, 2018

Author: spectroscopyNOW

Two common algorithms for partial least squares discriminant analysis developed by Wold (NIPALS) and by Martens have been compared by graphical representations.

Read More thumbnail image: Journal Highlight Partial least squares discriminant analysis for chemometrics and metabolomics How scores loadings and weights differ according to two common algorithms

Chemical language: A "Babel Fish" for NMR

Date: Jun 15, 2018

Author: David Bradley

The idea of a common electronic language is linked closely to the growing need for open-access databases. Now, a team at the University of Geneva in Switzerland, has devised a common electronic language that gets around the problem of different laboratories using different language in conjunction with organic compounds and their nuclear magnetic resonance (NMR) spectroscopic data.

Read More thumbnail image: Chemical language A Babel Fish for NMR

Tail end: Bioinformatics braking proteins

Date: May 15, 2018

Author:

Informatics can identify "hotspots" of post-translational modification (PTM) activity on proteins, which has led researchers to a previously unknown mechanism that puts the brakes on an important cell signalling process involving the G proteins found in almost all living things.

Read More thumbnail image: Tail end Bioinformatics braking proteins

Journal Highlight: The GNAT: A new tool for processing NMR data

Date: May 14, 2018

Author: spectroscopyNOW

The GNAT (General NMR Analysis Toolbox) is a free and open‐source software package for processing, visualising, and analysing NMR data, superseding the DOSY Toolbox and supporting data import of most common formats from the major NMR platforms, as well as a GNAT generic format.

Read More thumbnail image: Journal Highlight The GNAT A new tool for processing NMR data

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: David Bradley

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
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