Adaptation of the method for identification and quantification of mono- and diacylglycerols in vegetable oils

The article presents the research on the adaptation and implementation of a method for determining mono- and diacylglycerols in vegetable oils. The relevance of the research is determined by the introduction of standardization of monochloropropanediols and glycidol in vegetable oils and some types of fat and oil products since 2025. According to the scientific literature, mono- and diacylglycerols, formed during the ripening of oil seeds under the influence of the enzyme lipase, are precursors of monochloropropanediols and glycidol, which, in turn, according to the World Health Organization, are carcinogenic substances. Some of the most probable mechanisms for the formation of contaminants from mono- and diacylglycerols have been considered; according to them diacylglycerols are considered to be the main source of glycidyl ethers, and monoacylglycerols  are that of  monochloropropanediols. An important factor influencing the speed and completeness of the described reactions is the presence in the system of water molecules, chlorine ions, hydrogen protons, as well as high temperatures. Catalysts for such side reactions are heavy metals, including their salts. Thus, in order to implement effective measures to control the formation of contaminants in oil, it is important to have a complete picture of the quality indicators of the feedstock and, above all, data on the content of mono- and diacylglycerols, methods for determining which are not available in laboratory practice in the Russian Federation.The goal of the research is to develop a method for the quantitative determination of mono- and diacylglycerols in vegetable oils.As a result of the research, the sample preparation method has been improved, calibration dependencies have been determined using an internal standard, and an identification and quantitative analysis technique has been proposed, on the basis of gas chromatography with a flame ionization detector and the use of a high-temperature capillary column. Verification work has been carried out and the metrological characteristics of the proposed method have been determined. The method has been tested on real objects – various types of vegetable oils

Detecting olive oil counterfeiting by dilution with rapse and sunflower oils according to the triacyl glyceride profile using the method of gas chromatography

Olive oil is a valuable food product, a source of monounsaturated fatty acids, antioxidants, including polyphenolic nature, as well as terpenes and phytosterols. The high cost, along with the demand for special dietary properties, makes olive oils an attractive target for counterfeiting, most often done by diluting olive oil with cheaper sunflower and rapeseed oils. Considering that traditional indicators of identification of vegetable oils do not allow to detect such falsification; it is relevant to search for new objective indicators and methods for identifying olive oils. The purpose of the research is to justify the use of triacylglyceride profile for identification and detection of falsification of olive oils. The objectives of the research include the selection and adaptation of an effective and affordable method for determining the triacylglyceride profile; identification of reliable markers of identification and falsification of olive oils, carried out by diluting them with sunflower or rapeseed oils; establishing dependencies that allow determining the amount of sunflower or rapeseed oil mixed with olive oil. Gas chromatography with a flame ionization detector has been used as the main research method. Based on the studies carried out, the method of gas chromatography with a flame initiation detector has been adapted for the analysis of the triacylglyceride profile of olive, sunflower and rapeseed oils, as well as their mixtures. Markers have been established that make it possible to unambiguously identify the falsification of olive oil by diluting it with sunflower or rapeseed oil. Calibration graphs and dependencies are proposed that allow you to set the amount of sunflower or rapeseed oil in a mixture with olive oil

EDULISS: a small-molecule database with data-mining and pharmacophore searching capabilities

We present the relational database EDULISS (EDinburgh University Ligand Selection System), which stores structural, physicochemical and pharmacophoric properties of small molecules. The database comprises a collection of over 4 million commercially available compounds from 28 different suppliers. A user-friendly web-based interface for EDULISS (available at http://eduliss.bch.ed.ac.uk/) has been established providing a number of data-mining possibilities. For each compound a single 3D conformer is stored along with over 1600 calculated descriptor values (molecular properties). A very efficient method for unique compound recognition, especially for a large scale database, is demonstrated by making use of small subgroups of the descriptors. Many of the shape and distance descriptors are held as pre-calculated bit strings permitting fast and efficient similarity and pharmacophore searches which can be used to identify families of related compounds for biological testing. Two ligand searching applications are given to demonstrate how EDULISS can be used to extract families of molecules with selected structural and biophysical features

Software platform virtualization in chemistry research and university teaching

<p>Abstract</p> <p>Background</p> <p>Modern chemistry laboratories operate with a wide range of software applications under different operating systems, such as Windows, LINUX or Mac OS X. Instead of installing software on different computers it is possible to install those applications on a single computer using Virtual Machine software. Software platform virtualization allows a single guest operating system to execute multiple other operating systems on the same computer. We apply and discuss the use of virtual machines in chemistry research and teaching laboratories.</p> <p>Results</p> <p>Virtual machines are commonly used for cheminformatics software development and testing. Benchmarking multiple chemistry software packages we have confirmed that the computational speed penalty for using virtual machines is low and around 5% to 10%. Software virtualization in a teaching environment allows faster deployment and easy use of commercial and open source software in hands-on computer teaching labs.</p> <p>Conclusion</p> <p>Software virtualization in chemistry, mass spectrometry and cheminformatics is needed for software testing and development of software for different operating systems. In order to obtain maximum performance the virtualization software should be multi-core enabled and allow the use of multiprocessor configurations in the virtual machine environment. Server consolidation, by running multiple tasks and operating systems on a single physical machine, can lead to lower maintenance and hardware costs especially in small research labs. The use of virtual machines can prevent software virus infections and security breaches when used as a sandbox system for internet access and software testing. Complex software setups can be created with virtual machines and are easily deployed later to multiple computers for hands-on teaching classes. We discuss the popularity of bioinformatics compared to cheminformatics as well as the missing cheminformatics education at universities worldwide.</p

Development and validation of an improved algorithm for overlaying flexible molecules

A program for overlaying multiple flexible molecules has been developed. Candidate overlays are generated by a novel fingerprint algorithm, scored on three objective functions (union volume, hydrogen-bond match, and hydrophobic match), and ranked by constrained Pareto ranking. A diverse subset of the best ranked solutions is chosen using an overlay-dissimilarity metric. If necessary, the solutions can be optimised. A multi-objective genetic algorithm can be used to find additional overlays with a given mapping of chemical features but different ligand conformations. The fingerprint algorithm may also be used to produce constrained overlays, in which user-specified chemical groups are forced to be superimposed. The program has been tested on several sets of ligands, for each of which the true overlay is known from protein–ligand crystal structures. Both objective and subjective success criteria indicate that good results are obtained on the majority of these sets

Viral ecogenomics across the Porifera

BackgroundViruses directly affect the most important biological processes in the ocean via their regulation of prokaryotic and eukaryotic populations. Marine sponges form stable symbiotic partnerships with a wide diversity of microorganisms and this high symbiont complexity makes them an ideal model for studying viral ecology. Here, we used morphological and molecular approaches to illuminate the diversity and function of viruses inhabiting nine sponge species from the Great Barrier Reef and seven from the Red Sea.ResultsViromic sequencing revealed host-specific and site-specific patterns in the viral assemblages, with all sponge species dominated by the bacteriophage order Caudovirales but also containing variable representation from the nucleocytoplasmic large DNA virus families Mimiviridae, Marseilleviridae, Phycodnaviridae, Ascoviridae, Iridoviridae, Asfarviridae and Poxviridae. Whilst core viral functions related to replication, infection and structure were largely consistent across the sponge viromes, functional profiles varied significantly between species and sites largely due to differential representation of putative auxiliary metabolic genes (AMGs) and accessory genes, including those associated with herbicide resistance, heavy metal resistance and nylon degradation. Furthermore, putative AMGs varied with the composition and abundance of the sponge-associated microbiome. For instance, genes associated with antimicrobial activity were enriched in low microbial abundance sponges, genes associated with nitrogen metabolism were enriched in high microbial abundance sponges and genes related to cellulose biosynthesis were enriched in species that host photosynthetic symbionts.ConclusionsOur results highlight the diverse functional roles that viruses can play in marine sponges and are consistent with our current understanding of sponge ecology. Differential representation of putative viral AMGs and accessory genes across sponge species illustrate the diverse suite of beneficial roles viruses can play in the functional ecology of these complex reef holobionts

Local identity in the form production process, using as a case study the multifunctional administrative city project (Sejong) in South Korea

This article argues that many of those changes to the built environment brought about through economic and cultural globalization have resulted in a blurring of national identities expressed through city form, worldwide, including South East and Far East Asian countries. As a reaction to this, local identity has emerged as a central concern among both academics and many built environment professionals for setting the twenty-first century urban development agenda. The focus of this article is to explore place-making in relation to the role of different actors within the form-production process, and the implications of globalization for local identity using as a case the new multifunctional administrative city of Sejong in South Korea. Evidence was collected using a testing survey that aimed at gaining a clear insight into the role of local identity from the perspectives of different key actors involved in the Sejong project; the survey focused on building up a comprehensive narrative of their knowledge, experience, and sense of identity and sustainability in relation to place identity in new place construction. This survey and the findings from it illustrate the importance of user participation in the decision-making process, in achieving social sustainability and the incorporation of local cultural resources. The findings summarized in this article reveal the current poor level of understanding and the limitations in delivering inclusive local identity within the urban design policies of Sejong, and how local identity and the needs of local culture could be incorporated, sustained and developed in contemporary new town development in the South East/Far East Asian context