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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

Journal Highlight: Metabolite profiling of peppers of various colors reveals relationships between tocopherol, carotenoid, and phytosterol content

Date: Jan 8, 2018

Author: separationsNOW

The contents of various metabolites in peppers of various colors (green, red, pale green, and violet peppers) and in a high-pungency (green) pepper have been measured and correlated using PCA, Pearson's correlation analysis and hierarchical clustering analysis.

Read More thumbnail image: Journal Highlight Metabolite profiling of peppers of various colors reveals relationships between tocopherol carotenoid and phytosterol content

Chemometrics gets to the root of TCM UHPLC data

Date: Jan 1, 2018

Author: Ryan De Vooght-Johnson

Morinda root, or ba ji tian, is commonly used in traditional Chinese medicine for a variety of conditions, but there is a lack of analytical methods that give an overall picture of the active compounds present. Researchers from the Institute of Medicinal Plant Development in China have developed a method using UHPLC to assay 11 bioactive compounds in morinda root, classifying samples by means of hierarchical cluster analysis, principal component analysis and partial least-squares discriminant analysis.

Read More thumbnail image: Chemometrics gets to the root of TCM UHPLC data

Chemometrics shown to fix complexity of herbal mix

Date: Dec 14, 2017

Author: Ryan De Vooght-Johnson

Lianqiao Baidu pills are a popular traditional Chinese medicine made from a mixture of herbal ingredients, but up to now there has been no accurate way to analyse their quality. Researchers from Shenyang Pharmaceutical University in China categorised the quality of this material using extraction, HPLC, measurements of its antioxidant power and chemometric methods.

Read More thumbnail image: Chemometrics shown to fix complexity of herbal mix

Journal Highlight: Metabolomics revealed the toxicity of cationic liposomes in HepG2 cells using UHPLC-Q-TOF/MS and multivariate data analysis

Date: Dec 4, 2017

Author: separationsNOW

The underlying mechanism of cytotoxicity on HepG2 cells of cationic liposomes, used in drug and gene delivery has been studied by LC/MS supported by multivariate data analysis and statistics.

Read More thumbnail image: Journal Highlight Metabolomics revealed the toxicity of cationic liposomes in HepG2 cells using UHPLC-Q-TOFMS and multivariate data analysis

Box–Behnken design makes rhubarb extracts fine

Date: Dec 1, 2017

Author: Ryan De Vooght-Johnson

Medicinal rhubarb has long being used in traditional Chinese medicine, but accurate assays of its many active compounds are hampered by the expense of analytical standards. Scientists from Tianjin University and Tianjin University of Traditional Chinese Medicine have developed a new methods of assaying multiple rhubarb compounds by quantitative analysis of multi-components with a single marker (QAMS), while also optimising their extraction with a Box–Behnken design.

Read More thumbnail image: BoxBehnken design makes rhubarb extracts fine

CID detects triglyceride positional isomers

Date: Nov 15, 2017

Author: Ryan De Vooght-Johnson

The amount and types of triglycerides (fats and oils) in the diet are linked to a number of disease conditions, but current methods of determining the exact position of the fatty acids on the glycerol portion of these compounds are slow and cumbersome. Scientists from the University of Massachusetts Boston have devised a new method employing mass spectrometry to distinguish between the different positional isomers of triglycerides.

Read More thumbnail image: CID detects triglyceride positional isomers
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