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NIST spectral library matching was poor, puzzling Livermore

Date: May 3, 2018

Author: Ryan De Vooght-Johnson

The NIST library is routinely used for identifying compounds from their mass spectra, but occasionally the matches between experimental and library data are poor. Researchers from the Lawrence Livermore National Laboratory (Livermore, California) found that an impurity in a sample of a chemical incapacitating agent gave a mass spectrum that differed significantly from that in the NIST library.

Read More thumbnail image: NIST spectral library matching was poor puzzling Livermore

Journal Highlight: Metabolite identification of the antimalarial naphthoquine using liquid chromatography–tandem high‐resolution mass spectrometry in combination with multiple data‐mining tools

Date: Apr 9, 2018

Author: separationsNOW

Metabolite profiling of naphthoquine has been studied in six liver microsomal incubates, seven recombinant CYP enzymes and the rat model by LC-HRMSn in conjunction with online H/D exchange and multiple data‐mining tools applied in tandem.

Read More thumbnail image: Journal Highlight Metabolite identification of the antimalarial naphthoquine using liquid chromatographytandem highresolution mass spectrometry in combination with multiple datamining tools

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

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

Journal Highlight: Determining degree of roasting in cocoa beans by artificial neural network (ANN) based electronic nose system and gas chromatography/mass spectrometry (GC/MS)

Date: Mar 12, 2018

Author: separationsNOW

An electronic nose system based on an array of gas sensors and GC/MS were both used in conjunction with artificial neural networks to predict the degree of roasting of cocoa beans with equal success.

Read More thumbnail image: Journal Highlight Determining degree of roasting in cocoa beans by artificial neural network ANN based electronic nose system and gas chromatographymass spectrometry GCMS

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

Journal Highlight: Chromatographic and in silico assessment of logP measures for new spirohydantoin derivatives with anticancer activity

Date: Feb 5, 2018

Author: separationsNOW

A total of 14 chromatographic measures of lipophilicity (TLC and HPLC) and 11 computationally estimated logP-s for 21 newly synthesized spiro-5-hydantoin derivatives have been examined by multivariate exploratory analysis, principal component analysis, hierarchical cluster analysis, and sum of ranking differences.

Read More thumbnail image: Journal Highlight Chromatographic and in silico assessment of logP measures for new spirohydantoin derivatives with anticancer activity

Tree metabolite identification combats beetle devastation

Date: Feb 1, 2018

Author: Ryan De Vooght-Johnson

The emerald ash borer is an invasive beetle that is currently destroying vast numbers of ash trees in North America. Scientists from Trent University, Peterborough and RB Consulting (both Ontario, Canada) used LC-MS to compare the metabolites from ash trees attacked by the insect with those from unaffected trees, thus providing a convenient method of early detection.

Read More thumbnail image: Tree metabolite identification combats beetle devastation

Network premiere for fumarase-insufficient cells

Date: Jan 16, 2018

Author: Ryan De Vooght-Johnson

Fumarase is an important enzyme, and work with rats suggested that low levels may affect amino acid levels and possibly be associated with hypertension. Scientists in China have examined the metabolites of human cells that had been genetically altered to be deficient in fumarase, comparing them to the metabolites from control cells using GC-MS and chemometric methods, such as pathway analysis.

Read More thumbnail image: Network premiere for fumarase-insufficient cells
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