Impact of two yeast strains on Tempranillo red wine aroma profiles throughout accelerated ageing

This study aimed at determining the changes induced by two S. cerevisiae strains, (IONYS wf™ and Lalvin ICV D254™) on the sensory and chemical aroma profiles of Tempranillo wine, after fermentation and after ageing. The 64 aroma molecules determined were grouped attending to sensory and chemical similarity into 17 aroma vectors. Sensory studies included a sorting task and a descriptive analysis by flash profile with a trained panel. Results revealed that, even if ageing is the dominant factor, the strain of yeast introduces significant and consistent differences, both in sensory and aroma vector profiles (11 out of 17 affected). Wines made with D254 contained higher levels of ethyl esters, acetic acid, cinnamates and ethyl acetate and lower levels of linear fatty acids, β-damascenone, acetaldehyde, higher alcohols and lactones than those made with IONYS. The first profile was related to black and fresh fruit notes, while the second to white and compote fruits.

TLC-based fingerprinting for Phyllanthus niruri from diverse geographical origins in East and Central Java Indonesia

Phyllanthus niruri L. (meniran), the member of Euphorbiaceae, is a medicinal plant that is commonly found in tropical and sub-tropical areas such as Asia, America, and China. Various factors such as environment, geographical location, harvest time, and post-harvest process can affect the quality of crude drugs produced from P. niruri. The objective of this study was to evaluate the quality of meniran herbs obtained from 15 geographical origins in East and Central Java, Indonesia using Thin Layer Chromatography (TLC) profiles analyzed by chemometrics. TLC was carried out using TLC plate Si Gel 60 GF254 as stationary phase; toluene, ethyl acetate, methanol, 85% formic acid (75:25:25:6) as mobile phase; and visualized using NP/PEG Reagent. The results showed TLC-fingerprinting combined with chemometric (PCA and CA) analyses were able to discriminate the origin of P. niruri from different geographical origins. P. niruri from 15 locations of East and Central Java Indonesia were classified into 5 groups based on their chemical similarity. The samples that are grouped in one cluster have the similar quality of chemical compounds, while the samples in different clusters also have different qualities.

Towards a model for road runoff infiltration management

In human society, there is a demand for sustainable solutions for water preservation and efficient treatment systems. An important water reservoir is road runoff defined as rainwater leaching from roads, loading micropollutants and infiltrating the soil. We aimed to study this poorly understood feature using large-scale metabolomic analysis coupled with analysis of soil physico-chemical properties and molecular chemical similarity enrichment. A total of 2406 micropollutants were assayed to understand their distribution and assess the trapping abilities of a road runoff infiltration system composed of a sedimentation pond and an infiltration pond. Here, we confirm the essential role of the infiltration pond in preventing environmental contamination and propose a model correlating micropollutant abundance and the soil physico-chemical properties. We demonstrate that sand in infiltration ponds is a key player, helping retain 86% of the micropollutant abundance and propose a model that could be easily applied for road runoff management.

Archaeological and Chemical Investigation on the High Imperial Mosaic Floor Mortars of the Domus Integrated in the Museum of Archaeology D. Diogo de Sousa, Braga, Portugal

This paper intends to characterize the floor mortar layers (nucleus, rudus and statumen) of the high imperial mosaics of the domus integrated in the Museum of Archeology D. Diogo de Sousa, the oldest roman housing testimonies known in Braga, Portugal. It offers an important archaeological and historical contextualization and first chemical characterization attempt on the mortars. The study of 13 mortar samples was carried out at a chemical level through X-ray fluorescence spectroscopy (XRF). All samples presented low lime content when compared to similar studies. A high chemical similarity between nucleus mortars (opus signinum) and chemical composition differences between rudus and statumen mortars was determined, confirmed by statistical analyses. Their composition was distinctly related to the stratigraphic position of each floor mortar layer, following Vitruvius’ model, and to the external conditions and treatments (e.g., capillary rise with soluble salts and application of chemical treatments), to which they were submitted.

Chemical similarity methods for analyzing secondary metabolite structures

The relation that exists between the structure of a compound and its function is an integral part of chemoinformatics. The similarity principle states that “structurally similar molecules tend to have similar properties and similar molecules exert similar biological activities”. The similarity of the molecules can either be studied at the structure level or at the descriptor level (properties level). Generally, the objective of chemical similarity measures is to enhance prediction of the biological activities of molecules. In this article, an overview of various methods used to compare the similarity between metabolite structures has been provided, including two-dimensional (2D) and three-dimensional (3D) approaches. The focus has been on methods description; e.g. fingerprint-based similarity in which the molecules under study are first fragmented and their fingerprints are computed, 2D structural similarity by comparing the Tanimoto coefficients and Euclidean distances, as well as the use of physiochemical properties descriptor-based similarity methods. The similarity between molecules could also be measured by using data mining (clustering) techniques, e.g. by using virtual screening (VS)-based similarity methods. In this approach, the molecules with the desired descriptors or /and structures are screened from large databases. Lastly, SMILES-based chemical similarity search is an important method for studying the exact structure search, substructure search and also descriptor similarity. The use of a particular method depends upon the requirements of the researcher.

Chemical Similarity of Co-occurring Trees Decreases With Precipitation and Temperature in North American Forests

Plant diversity varies immensely over large-scale gradients in temperature, precipitation, and seasonality at global and regional scales. This relationship may be driven in part by climatic variation in the relative importance of abiotic and biotic interactions to the diversity and composition of plant communities. In particular, biotic interactions may become stronger and more host specific with increasing precipitation and temperature, resulting in greater plant species richness in wetter and warmer environments. This hypothesis predicts that the many defensive compounds found in plants’ metabolomes should increase in richness and decrease in interspecific similarity with precipitation, temperature, and plant diversity. To test this prediction, we compared patterns of chemical and morphological trait diversity of 140 woody plant species among seven temperate forests in North America representing 16.2°C variation in mean annual temperature (MAT), 2,115 mm variation in mean annual precipitation (MAP), and from 10 to 68 co-occurring species. We used untargeted metabolomics methods based on data generated with liquid chromatography-tandem mass spectrometry to identify, classify, and compare 13,480 unique foliar metabolites and to quantify the metabolomic similarity of species in each community with respect to the whole metabolome and each of five broad classes of metabolites. In addition, we compiled morphological trait data from existing databases and field surveys for three commonly measured traits (specific leaf area [SLA], wood density, and seed mass) for comparison with foliar metabolomes. We found that chemical defense strategies and growth and allocation strategies reflected by these traits largely represented orthogonal axes of variation. In addition, functional dispersion of SLA increased with MAP, whereas functional richness of wood density and seed mass increased with MAT. In contrast, chemical similarity of co-occurring species decreased with both MAT and MAP, and metabolite richness increased with MAT. Variation in metabolite richness among communities was positively correlated with species richness, but variation in mean chemical similarity was not. Our results are consistent with the hypothesis that plant metabolomes play a more important role in community assembly in wetter and warmer climates, even at temperate latitudes, and suggest that metabolomic traits can provide unique insight to studies of trait-based community assembly.

Chemical Similarity of Co-occurring Trees Decreases With Precipitation and Temperature in North American Forests

Plant diversity varies immensely over large-scale gradients in temperature, precipitation, and seasonality at global and regional scales. This relationship may be driven in part by climatic variation in the relative importance of abiotic and biotic interactions to the diversity and composition of plant communities. In particular, biotic interactions may become stronger and more host specific with increasing precipitation and temperature, resulting in greater plant species richness in wetter and warmer environments. This hypothesis predicts that the many defensive compounds found in plants’ metabolomes should increase in richness and decrease in interspecific similarity with precipitation, temperature, and plant diversity. To test this prediction, we compared patterns of chemical and morphological trait diversity of 140 woody plant species among seven temperate forests in North America representing 16.2°C variation in mean annual temperature (MAT), 2,115 mm variation in mean annual precipitation (MAP), and from 10 to 68 co-occurring species. We used untargeted metabolomics methods based on data generated with liquid chromatography-tandem mass spectrometry to identify, classify, and compare 13,480 unique foliar metabolites and to quantify the metabolomic similarity of species in each community with respect to the whole metabolome and each of five broad classes of metabolites. In addition, we compiled morphological trait data from existing databases and field surveys for three commonly measured traits (specific leaf area [SLA], wood density, and seed mass) for comparison with foliar metabolomes. We found that chemical defense strategies and growth and allocation strategies reflected by these traits largely represented orthogonal axes of variation. In addition, functional dispersion of SLA increased with MAP, whereas functional richness of wood density and seed mass increased with MAT. In contrast, chemical similarity of co-occurring species decreased with both MAT and MAP, and metabolite richness increased with MAT. Variation in metabolite richness among communities was positively correlated with species richness, but variation in mean chemical similarity was not. Our results are consistent with the hypothesis that plant metabolomes play a more important role in community assembly in wetter and warmer climates, even at temperate latitudes, and suggest that metabolomic traits can provide unique insight to studies of trait-based community assembly.

System-directed pairing of protein amino acids. Part II

In this second part of the paper, the pairs of protein amino acids (AAs), canonical in the genetic code (GC) in the three system-arrangements (OS, DS and AS), presented in the first part, are compared with the Table of chemical similarity of AAs (Table 1 in Part I). The obtained results are such that it makes sense to speak about an ORiginal CHEmical STandard (Orchest), valid not only for amino acids but for life complete.