Hierarchical Cluster Analysis Analysis Research Articles

Analysis of lipophilic fingerprints of edible wild rhubarb (Rheum ribes L.) using GC-MS combined with chemometrics

Rhubarb (Rheum ribes L.) is used globally as both a food supplement and a vegetable. The lipophilic fingerprints of wild rhubarb of Turkiye origin were investigated by gas chromatography-mass spectrometry (GC-MS) combined with chemometrics, including hierarchical cluster analysis (HCA) and principal component analysis (PCA). GC-MS results identified a total of 72 lipophi6lic compounds, including fatty acids, fatty acid esters, simple hydrocarbons and other organics, in all parts of the plant. PCA and HCA analyses revealed intraspecific lipophilic component variation among six wild rhubarb populations, as well as significant variation among lipophilic fingerprints in leaves, fruits, flowers, and roots. Among the compounds, palmitic acid, α-linolenic acid, ethyl palmitate, ethyl oleate, linoleic acid ethyl ester and n-tetracosane were important for the overall lipophilic fingerprints of all parts of the rhubarb. These findings highlight the potential of using HCA and PCA analysis in combination with GC-MS fingerprints as an effective analytical approach.

A comprehensive and innovative chemometric approach: Archaeometric analysis of the sherds from the Neolithic Period to the Chalcolithic and early Bronze Age with the full deployment of FTIR's molecular spectroscopic capabilities

In this study, the mineralogical composition of 284 sherds obtained from the sites of Yeşilova Höyük and Yassıtepe Höyük, two of the oldest settlements in Western Anatolia, and corresponding to a wide period starting from the Neolithic period to the Chalcolithic and Early Bronze Age (EBA), was studied by attenuated total reflectance (ATR) Fourier transform infrared (FTIR) spectroscopy. FTIR data was used to classify the sherds and state their firing conditions as a result of determining their mineralogical composition using principal component analysis (PCA), multivariate curve resolution (MCR), and hierarchical cluster analysis (HCA). According to the PCA results, the second-order derivative FTIR spectrum with 19 smoothing points in the range of 1300–400 cm−1 was determined to be the most successful model in classifying sherds. As a result of MCR, which allows comparison of standard minerals obtained within the scope of the study, it was determined that kaolinite, illite, chlorite, and some feldspar types were dominant in the sherds. According to HCA analysis, all sherds except five of them exhibited a similar mineralogical structure. According to the derivative spectra, it was seen that the sherds had a composition consisting of kaolinite, illite, hematite, chlorite, and some feldspar types at different rates. Upon examining the data, it becomes evident that the sherds are composed of nearly identical minerals and might have been fired in an oxidizing atmosphere. Even while 279 sherds had many mineralogical traits, N-061, EB-030, N-043, C-068, and N-059 were found to have distinct proportions of comparable minerals, including more kaolinite, illite, calcite, and chlorite. Regarding color, additives, and the amount of ceramic pastes present, these five sherds differ from the others. This suggests that there might have been attempts at manufacture or pots brought in from outside the Yeşilova Höyük-Yassıtepe Höyük sites. The results provided from the derivative spectra showed that all sherds except five of them have been fired at about at temperatures slightly above 450–500 °C due to their relatively low kaolinite character, but below 800 °C because diopside and similar high-temperature minerals could not be detected. The five sherds may have been fired at a temperature of around 450–500 °C due to the presence of a high character of kaolinite, illite, and chlorite. It was understood that the residents of the sites of Yeşilova Höyük and Yassıtepe Höyük produced their ceramics using the same raw materials and the same production methods from the Neolithic period to EBA thanks to FTIR and chemometrics, which are very good tools for analyzing large numbers of sherds with low cost and fast analysis time.

Service Oikos as a complex self-perpetuating system: a bibliometric study of service ecosystems

PurposeThis study aims to address the following research questions: (1) What are the theoretical frameworks and areas of study that influence the development of service ecosystems? and (2) To what extent does a service ecosystem align with the theoretical concepts presented in other research contexts within the study areas, thereby transforming the fundamental structure of the core concept?Design/methodology/approachWe conducted a bibliometric systematic literature review, analyzing 280 papers from a sample of 52 journals listed in the Association of Business Schools (ABS). The review covered the period between 2004 and 2022, and we utilized co-citation analysis, multi-dimensional scaling analysis and hierarchical cluster analysis (HCA) on a total of 2,614 citations.FindingsThis study employs co-citation analysis to identify the conceptual structure of the service ecosystem based on highly cited papers. Additionally, we utilize multidimensional scaling (MDS) to uncover key approaches driving service ecosystem research. Through HCA and network analysis, we examine the research scope and its development, emphasizing theory-driven approaches. By combining quantitative and qualitative analysis, we explore the interrelationships between scope, domain and evolution. This comprehensive analysis allows us to delve deeply into the study of service ecosystems. To broaden the research scope, we propose a conceptual framework for comparing the main components of a service ecosystem. The current paper clarifies the service ecosystem's intellectual structure, including service performance, humanistic approach, sustainable innovations and service reflexivity and reformation and proposes a prospective research framework for specialists and researchers by introducing a metaverse service ecosystem.Originality/valueFor the first time, the findings of this study shed light on processes that facilitate the flow of technologies, business models and markets through social structures, ultimately contributing to social change. In service-based systems, the development and application of a more humanistic approach within and surrounding social service ecosystems are crucial as they evolve. Therefore, adopting a dynamic and multifaceted approach offers valuable insights into the drivers of value creation.

Chemometric analysis on concentrations and ratios of terpanes and steranes and implications for oils from the cratonic region of the Tarim Basin, NW China

More than 2 × 109 tonnes of proved oils have been found in the cratonic region of the Tarim Basin. The source rocks for these oils remain unresolved although the source rocks are marine facies within the Cambrian and Ordovician strata with total thickness over 5 km. So far, there is no systematic classification of these oils on the basis of source facies. In this study, a practical approach was presented to select effective and sensitive biomarker parameters for source facies and maturity assessments for the studied oils on the basis of biomarker classification by hierarchical cluster analysis (HCA). Twenty-one terpanes and steranes in oils from both the Tabei (Northern Tarim) and Tazhong (Central Tarim) uplifts were classified into three groups using HCA on the basis of terpane and sterane concentrations. The result of biomarker grouping mainly reflects the differences in thermal stabilities among biomarkers for the 45 Tabei oils, providing a general thermal stability sequence for terpanes and steranes that helps the selection of effective maturity parameters. However, biomarker grouping suggests that both source facies and thermal stability have major influences on relative biomarker concentrations for the 75 Tazhong oils. The Tabei oils are mainly derived from a single source with relatively homogeneous facies while the Tazhong oils are derived from multiple sources or a single source with more heterogeneous facies. Based on the HCA results, twelve terpane and sterane ratios were selected as source facies parameters for the Tabei and Tazhong oils. These studied oils were consequently classified into four families by HCA and principle component analysis (PCA) integrating the twelve selected facies parameters of terpanes and steranes along with Pr/n-C17 and Ph/n-C18 ratios. Family 1 and 2 oils are mainly in the Tabei uplift while Family 3 and 4 oils are almost in the Tazhong uplift. Family 1 and 2 oils are derived from source rocks located at the northern, central and southern areas of the Northern Depression and the Tabei Uplift with marine mudstone facies. Family 3 and 4 oils are derived from source rocks located mainly at the southern area of the Northern Depression and the Tazhong Uplift with carbonate and evaporite facies. This study provides a practical approach to trace oil origins for oil and condensate reservoirs in the Tarim Basin and elsewhere.

Evaluation of Cordyceps sinensis Quality in 15 Production Areas Using Metabolomics and the Membership Function Method.

Cordyceps sinensis is a precious medicinal and edible fungus, which is widely used in body health care and disease prevention. The current research focuses on the comparison of metabolite characteristics between a small number of samples and lacks a comprehensive evaluation of the quality of C. sinensis in a large-scale space. In this study, LC-MS/MS, principal component analysis (PCA), hierarchical cluster analysis (HCA), and the membership function method were used to comprehensively evaluate the characteristics and quality of metabolites in 15 main producing areas of C. sinensis in China. The results showed that a total of 130 categories, 14 supercategories, and 1718 metabolites were identified. Carboxylic acids and derivatives, fatty acyls, organo-oxygen compounds, benzene and substituted derivatives, prenol lipids, and glycerophospholipids were the main components of C. sinensis. The HCA analysis and KEGG pathway enrichment analysis of 559 differentially accumulated metabolites (DAMs) showed that the accumulation models of fatty acids and conjugates and carbohydrates and carbohydrate conjugates in glycerophospholipid metabolism and arginine and proline metabolism may be one of the reasons for the quality differences in C. sinensis in different producing areas. In addition, a total of 18 biomarkers were identified and validated, which had a significant discrimination effect on the samples (p < 0.05). Overall, YS, BR, and ZD, with the highest membership function values, are rich and balanced in nutrients. They are excellent raw materials for the development of functional foods and provide scientific guidance for consumers to nourish health care.

Fast pyrolysis simulation via kinetic approach and multivariate analysis to assess the effect of biomass properties on product yields, properties, and pyrolyzer performance

Fast pyrolysis (FP) is the thermochemical conversion of biomasses and other carbonaceous materials into bio-oil (liquid), char (solid), and gas products to be used to generate heat, power, chemicals, and fuels of lower greenhouse gas emissions. Considering biomass properties highly affect the FP performance, this work used simulation and multivariate analysis tools to assess the effect of the composition of nine Brazilian biomasses on the FP energy demands, product yields, and bio-oil properties. A simulation, representing a pyrolyzer (480 °C, 1-s residence time), product recovery, and char combustion to meet FP energy demands, was built in Aspen Plus v.10 and validated against experimental data. A dataset correlating biomass compositions from 60 sources and FP outputs was obtained and analyzed, via two statistical methods, to detect similarities between feedstocks and correlate biomass inputs and process outputs. Hierarchical cluster analysis (HCA) separated the feedstocks into two main clusters: agricultural and woody biomasses. The main differences were associated with agricultural feedstocks having higher biomass H/C ratios, lower carbon and volatiles contents, and being of the CHL type (cellulose > hemicellulose > lignin), resulting in lower char and higher gas yields. As for correlations between inputs and outputs, HCA and principal component analysis (PCA) divided the parameters into five main groups: (i) biomass O/C ratio and cellulose content; (ii) bio-oil yield, heating value, and extractives content; (iii) biomass H/C ratio, hemicellulose content, and bio-oil quality metrics; (iv) ash content, char yield, and pyrolyzer heat duty; and (v) biomass lignin, volatiles, and heating value with gas yield and heating value. Several anticorrelations were also detected (e.g., bio-oil yield anticorrelated to bio-oil properties; char yield anticorrelated to gas yield). This work hopes to serve as a simplified roadmap for relationships between biomass properties and FP performance, providing guidelines for biomass selection for different bio-oil downstream applications and perspectives on future works on FP simulation.

Juggling risks: A social representations investigation of women, pregnancy and COVID‐19 vaccination

AbstractPregnant women are at disproportionate risk of harm from contracting COVID‐19, but pregnant women in regional Australia have been less likely to be vaccinated than their non‐pregnant counterparts. This longitudinal research drew from social representations theory to investigate emerging social knowledge associated with the COVID‐19 virus and COVID‐19 vaccination concerning women and pregnancy in regional Australia: One wave of data collected at the start of the COVID‐19 vaccination rollout in June–August 2021 and another wave in January–February 2022. An online survey comprised risk and benefit scales and one of two‐word association tasks completed by 304 participants in Wave One (Mage = 38.75, SD = 12.63) and 20 women in Wave Two (Mage = 40.00, SD = 11.32). Mean scale scores suggest women considering pregnancy and pregnant women perceived themselves as at disproportionate risk of COVID‐19 and the AstraZeneca vaccine. Multidimensional Scaling (MDS) and Hierarchical Cluster Analysis (HCA) suggested a negative, emerging representational field associated with COVID‐19 vaccination. MDS, HCA and thematic analysis suggested emerging contradiction in women's social knowledge of women, pregnancy and COVID‐19 vaccination in Waves One and Two. These findings reflect how pregnant women navigated a rapidly evolving context of COVID‐19 and vaccination when vaccines became available.

Biofilm Formation Capability of Cowpea Nodular Bacterial Isolates in Static Microcosms

Bacteria are known to form microbially derived sessile communities that are irreversibly attached to biotic or abiotic surfaces known as biofilms. Biofilm formation is an adaptive strategy for the successful colonization of plant surfaces. Forty bacterial isolates of cowpea nodules from 12 smallholder farms in Northern Nigeria were evaluated for biofilm growth, attachment and strength in static microcosms. Replicate King’s B (KB) microcosms (n = 8) were incubated statically for 7 days before assessments. Growth and attachment were determined by measuring optical density (OD600nm) and absorbance (A570 nm) respectively. Strength (grams) was determined by maximum deformation mass (MDM) assay using glass balls (mean weight of 0.0115g). A significant MDM was recorded when more than one replicate retained at least one ball for at least 5 seconds. One-way Analysis of Variance (ANOVA) was used to determine significant mean differences (p&lt;0.05). Similarities and variations in biofilm formation were assessed by Hierarchical Cluster Analysis (HCA) using the Ward method. Half of the isolates showed good biofilm growth and attachment. Twelve of the 40 isolates showed various levels of strength. Isolates 16F and 39L were rated well in all three biofilm parameters. There were significant differences in the mean values of the assessed biofilm parameters among the isolates. Mean growth ranged between 1.493 (Isolate 32K) and 2.101 OD600 (Isolate 19G). Mean attachment levels (A570) ranged from 0.084 (Isolate 9D) to 1.543 (Isolate 30K). Only isolate 2A had significantly higher biofilm strength (2.412g) than the rest of the isolates. HCA analysis indicated similarities as well as variations in biofilm formation by isolates within and between sites. Isolates from all the study sites were positive for at least one of the tested biofilm parameters. The ability of the isolates to form biofilms indicated that some of them could be suitable for biotechnological applications such as in biofertilizer production

Assessment of surface water quality during different tides and an anthropogenic impact on coastal water at Gulf of Kachchh, West Coast of India.

The port-based activity is often associated with industrial growth in the hinterland and similar phenomenon reported from the Gulf of Kachchh, India. Industrialization exerts pressure on coastal water through the release of waste water or effluents which influence the entire marine ecosystem. The present paper tries to evaluate the variation in the water quality during the high tide and low tide in relation to the anthropogenic or natural influence in Gulf of Kachchh. The tidal variation is important as it reflects the influence of the land-based activity on the coastal waters. To prove this logic, a series of stations were taken along the coastal water and statistical analysis, viz., Pearson correlation, Box plot, hierarchical cluster analysis (HCA), and factor analysis (PCA/FA) were conducted. Pearson correlation and Box plot represent visual impact of parameter variations in respected tides. The chemometric analysis, i.e., HCA and PCA/FA, clearly indicates an anthropogenic impact on coastal water. The results of HCA revealed that major anthropogenic and domestic impacts were found at various stations during the low tide. The HCA points out that an anthropogenic and the tidal activity in the Gulf of Kachchh influence the physical water quality parameters like pH, salinity, dissolved solid, oxygen, turbidity, sulfate, and nutrients in the coastal ecosystem. The PCA/FA further ascertains the finding of HCA analysis that the state of the art of the water quality of coastal ecosystem has direct relevance with the land-based activities and sewage outfall points. Tide-based control on the water quality parameters was evident that the high tide nutrients like phosphates and nitrogen were high, while during the low tide, temperature, salinity, total solids, and sulfate showed higher concentrations. The findings of the paper will be useful for developing effective management strategies for policy makers or stakeholders operating in the coastal area.

Metabolite Fingerprinting of Piper nigrum L. from Different Regions of Thailand by UHPLC-QTOF-MS Approach and In Vitro Bioactivities

This study aimed to profile the metabolites, piperine content, and biological activities (antioxidant, anti-inflammatory, anticancer, antibacterial, and apoptotic cell) of 15 samples of Piper nigrum L. from various geographic regions of Thailand. UHPLC-QTOF-MS was applied to establish alkaloid profiles of the P. nigrum L. samples. PCA and HCA analysis showed that the samples from the PN-1, PN-2, and PN-11 sources differed significantly from those of other sources in terms of compound type and alkaloid concentration profile. Comparative analysis based on a validated HPLC-DAD method was used for the standardization of 15 varieties of P. nigrum L. with piperine as a standard phytomarker which revealed that PN-4 source possessed a high content of piperine. PN-2 showed the highest antioxidant capacity (DPPH activity) while PN-10, PN-12, and PN-15 showed the highest FRAP activity. PN-11 source showed high inhibition of anti-inflammatory and anticancer properties. Furthermore, PN-3, and PN-4 also showed the highest both anti-inflammatory and antibacterial activity. Almost samples have been shown to induce late apoptosis and necrosis in SW480 cell line. This study will also be useful for the development of quality control parameters through the standardization of varieties of P. nigrum L. as raw materials in traditional medicine formulations. HIGHLIGHTS Metabolite profiling of the nigrum L. varieties from 15 different geographical locations in Thailand Quality control parameter for standardization based on marker analysis by HPLC-DAD using piperine as the marker compound Comparisons of metabolites among 15 different cultivations by Principal Component Analysis (PCA) and hierarchical cluster analysis (HCA) Biological activity of the nigrum L. varieties from 15 different geographical locations in Thailand GRAPHICAL ABSTRACT

Identification of Several Fractions of Patchouli Alcohol from Patchouli Oil (Pogostemon cablin Benth.) using Combination Method of Infrared Spectroscopy and Principal Component Analysis

Patchouli oil is a type of essential oil that is very popular all over the world because it is rich in benefits and has high economic value as well. The quality of it must be maintained and strictly controlled to prevent counterfeiting. In this study, the patchouli oil sample used was Aceh patchouli oil of the Tapak Tuan variety, Indonesia. The patchouli oil was redistilled and crystallized to obtain 5 varying levels of patchouli alcohol. This study aims to evaluate the application of chemometrics and Fourier transforms infrared (FTIR) spectroscopy as simple, effective and economical methods to assess the quality of patchouli oil and patchouli crystals. FTIR data from the 5 samples were subjected to multivariate analysis consisting of Hierarchical cluster Analysis (HCA), Principal Component Analysis (PCA) and Linear Discriminant Analysis (LDA). HCA, PCA and LDA managed to distribute the tested samples into informative groups. The results of the HCA analysis showed the pattern of sample classification based on patchouli oil concentration, the results of the PCA analysis showed that the PCA plot scores were quite adequate in distinguishing patchouli oil concentrations. The results of the LDA analysis showed the authenticity of the patchouli oil spectrum based on the results of PCA analysis. From the cross-validation accomplished, this method was successful in predicting accurately the concentration of patchouli oil samples. The results of the analysis concluded that the combination of the FTIR-Chemometric method is a fast, easy, accurate and inexpensive method. In addition, this analysis can be executed without damaging the sample.

ATR-FTIR, SAXS and UV-Vis Studies of Silicone Hydrogel and Bio-Hydrogel Soft Contact Lenses

Aims: This study aimed to evaluate the effect of contact lens materials on the structural properties and to examine ultraviolet (UVA part) and visible (Vis) transmittance with and without UV filters of the commercially available silicone hydrogel (SiHy) and bio-hydrogel (bio-Hy) soft contact lenses (CLs) in vitro.&#x0D; Place and Duration of Study: Hacettepe University, Department of Physics, Ankara, Turkey, between May 2018 and May 2021.&#x0D; Methodology:Attenuated Total Reflectance Fourier Transform Infrared (ATR-FTIR) spectra of CLs were recorded (at removing from its package, after 10 min, 1 h and 1 day at room temperature) in the 4000-650 cm-1region to estimate water contents of CLs. Hierarchical Cluster Analysis (HCA) was performed to differentiate chemical structure of CLs based on the spectral differences. Ultraviolet (UVA) and visible light transmittance of (CLs) was measured in the 315 -800 nm region. Small Angle X-ray Scattering (SAXS) analyses were performed to obtain further structural information on nano-scale. &#x0D; Results: One of the key observations in this study is the large influence of lens water content. The HCA analysis grouped all the CLs of same brand in same cluster based on their chemical similarity. The UVA transmittance results showed that CLs with UV blockers almost met ClassI and ClassII standards. The size (11.8-39.9 nm) and differences in morphologies of the nano globules were determined and correlated with equilibrium water content (EWC).&#x0D; Conclusion: This work was designed to explain important characteristics of commercial CLs and results will have implications for future experimental and clinical research regarding hydration/ dehydration experiments with CL polymers.

Geochemical characteristics and sources of crude oil in the Wenchang B depression and the western Qionghai uplift of the Zhu-3 sub-basin, Pearl River Mouth Basin, south China sea

The Wenchang B depression and the western Qionghai uplift, in the south of the Zhu-3 sub-basin, are two adjacent sub-tectonic units with multiple oil-bearing structures. The former contains well-developed source rocks, whereas the latter does not. Previous studies have preliminarily explored the source of crude oil in the Wenchang B depression and the western Qionghai uplift. However, systematic investigations have been absent in characterizing the two main source rocks (i.e. Enping and Wenchang formations) and elucidating the migration of crude oil, which has significantly hindered oil and gas exploration. In this study, multiple methods are integrated to re-evaluate the source rocks of the depression, clarify crude oil sources, and analyse vertical oil migration and accumulation characteristics. The methods used included Rock-Eval pyrolysis, carbon isotope analysis, gas chromatography-mass spectrometry (GC-MS), hierarchical cluster analysis (HCA), and basin modelling. The source rocks of the Wenchang formation are demonstrated to have good to excellent hydrocarbon generation potential, whereas those of the Enping Formation have fair to good potential. Both source rocks are further divided into two members (i.e. EP1 and EP2 members for the Enping Formation and WC1 and WC2 members for the Wenchang Formation) based on differences in the biomarkers including ratios of bicadinanes (W + T)/C30hopane (C30H), ∑C30 4-methylsterane (MSt)/∑C29 regular sterane (RSt), pristane (Pr)/phytane (Ph), and ∑C27RSt/∑C29RSt, the source rocks are divided into four sets, named E1, E2 of the Enping Formation, and W1, W2 of the Wenchang Formation, respectively. Both W1 and W2 source rocks were weakly oxidizing-weakly reducing sedimentary environments. The input of organic matter to W2 source rock was dominated by aquatic organisms such as algae. The parent source of W1 source rock has both the contribution of aquatic organisms and the input of terrestrial organic matter. The E1 source rock was formed in an oxidative depositional environment, and its parent source is similar to that of W1. E2 source rock was a weakly oxidizing-weakly reducing depositional environment, and the parent source was resins from higher plants. There are great differences in crude oil characteristics. Through HCA and oil-source correlation analysis, the crude oil in the Wenchang B depression was found to be mainly from the W2 source rock. However, in the northern part of the depression, some crude oil was suggested to originate from both W1 and E1 source rock, presenting mixed characteristics. The crude oil in the western Qionghai uplift was mainly derived from W1 and E1 source rocks, with a small part was from the W2 source rock.

Isotopic signatures and patterns of volatile compounds for discrimination of genuine lemon, genuine lime and adulterated lime juices

Isotopic signatures and patterns of volatile organic compounds (VOCs) are a useful set of markers for the authenticity assessment of fruit juices. In the present study, the carbon and nitrogen stable isotopes and VOCs fingerprinting of 16 genuine lemon and 16 genuine lime juices as well as 28 citric acid-adulterated lime juices were investigated to discriminate them and reveal the underlying mechanism for their differences. Samples were subjected to isotope ratio mass spectrometry (IRMS) and proton transfer reaction time of flight mass spectrometry (PTR-ToF-MS). Following δ 13 C and δ 15 N analysis, no significant difference between genuine lemon (δ 13 C: -24.50 ± 1.29; δ 15 N: 5.40 ± 2.06) and genuine lime juices (δ 13 C: -25.17 ± 0.7; δ 15 N: 5.30 ± 0.97) was observed due to the same photosynthetic pathway (C3 photosynthetic pathway) of lemon and lime trees. However, Adulterated lime juice samples had higher δ 13 C values (-14.99 ± 2.79) and lower δ 15 N (1.23 ± 2.36) values compared to the genuine lemon and genuine lime juices which could be related to the added exogenous commercially available citric acid manufactured by fermenting sugars that follow the C4 photosynthetic pathway. Besides, a positive correlation (r 2 = 0.941) between citric acid to iso-citric acid ratios and δ 13 C values was found in the adulterated samples. No significant difference was observed in the total concentration of VOCs among the analyzed samples. However, for all samples, ions m/z 81 and 137 had the highest concentrations. Exploratory VOC pattern analysis by principal component analysis (PCA) and hierarchical cluster analysis (HCA) revealed the clustering of samples in different groups according to their nature. Besides, extremely adulterated samples were well distinguished from slightly adulterated samples following HCA analysis. The current study provided empirical evidence on the capability of IRMS and PTR-ToF-MS in the discrimination of lemon juice, lime juice, and adulterated lime juices. However, further investigation is required to confirm the promising results of this study. • IRMS and PTR-ToF-MS are able to detect citric acid-adulterated lime juices. • PTR-ToF-MS analysis allows discrimination of lemon juice from lime juice. • IRMS would not be a good choice for discrimination of lemon juice from lime juice. • Adulterated lime juices show higher δ 13 C values compared to the genuine ones. • There is a correlation between citric acid to iso-citric acid ratio and δ 13 C value.

Discrimination of Tilletia controversa from the T. caries/T. laevis complex by MALDI-TOF MS analysis of teliospores

The fungal genus Tilletia includes a large number of plant pathogens of Poaceae. Only a few of those cause bunt of wheat, but these species can lead to significant yield losses in crop production worldwide. Due to quarantine regulations and specific disease control using appropriate seed treatments for the different disease agents, it is of high importance to distinguish Tilletia caries and Tilletia laevis as causal agents of common bunt accurately from Tilletia controversa, the causal agent of the dwarf bunt. Several studies have shown that matrix-assisted laser desorption/ionization-time of flight mass spectrometry (MALDI-TOF MS) is a useful tool to differentiate closely related fungal species. The aim of this study was to assess whether MALDI-TOF MS analysis is able to distinguish specimens of the three closely related pathogens T. caries, T. laevis, and T. controversa and whether it may constitute an alternative method to the morphology-based identification or germination tests. Spectral data are available via ProteomeXchange with identifier PXD030401. Spectra-based hierarchical cluster analysis (HCA) and discriminant analysis of principal components (DAPC) of the obtained mass spectra showed two main clusters. One cluster included specimens of T. controversa, whereas the second cluster comprised T. laevis and T. caries specimens. Even though main spectral profiles (MSPs) for species identification are missing, MALDI-TOF MS has proven to be a useful method for distinguishing between T. controversa and the two causal agents of common bunt, using direct analysis of teliospores, but was unable to separate T. caries and T. laevis species.Key points• MALDI-TOF MS was developed to classify Tilletia species causing bunt of wheat.• Best results were achieved when combining HCA and DAPC analysis.• The method resulted in an accuracy of 98.51% testing 67 Tilletia specimens.Graphical abstract

Know your enemy: Application of ATR-FTIR spectroscopy to invasive species control.

Extreme weather and globalisation leave our climate vulnerable to invasion by alien species, which have negative impacts on the economy, biodiversity, and ecosystem services. Rapid and accurate identification is key to the control of invasive alien species. However, visually similar species hinder conservation efforts, for example hybrids within the Japanese Knotweed complex.We applied the novel method of ATR-FTIR spectroscopy combined with chemometrics (mathematics applied to chemical data) to historic herbarium samples, taking 1580 spectra in total. Samples included five species from within the interbreeding Japanese Knotweed complex (including three varieties of Japanese Knotweed), six hybrids and five species from the wider Polygonaceae family. Spectral data from herbarium specimens were analysed with several chemometric techniques: support vector machines (SVM) for differentiation between plant types, supported by ploidy levels; principal component analysis loadings and spectral biomarkers to explore differences between the highly invasive Reynoutria japonica var. japonica and its non-invasive counterpart Reynoutria japonica var. compacta; hierarchical cluster analysis (HCA) to investigate the relationship between plants within the Polygonaceae family, of the Fallopia, Reynoutria, Rumex and Fagopyrum genera.ATR-FTIR spectroscopy coupled with SVM successfully differentiated between plant type, leaf surface and geographical location, even in herbarium samples of varying age. Differences between Reynoutria japonica var. japonica and Reynoutria japonica var. compacta included the presence of two polysaccharides, glucomannan and xyloglucan, at higher concentrations in Reynoutria japonica var. japonica than Reynoutria japonica var. compacta. HCA analysis indicated that potential genetic linkages are sometimes masked by environmental factors; an effect that can either be reduced or encouraged by altering the input parameters. Entering the absorbance values for key wavenumbers, previously highlighted by principal component analysis loadings, favours linkages in the resultant HCA dendrogram corresponding to expected genetic relationships, whilst environmental associations are encouraged using the spectral fingerprint region.The ability to distinguish between closely related interbreeding species and hybrids, based on their spectral signature, raises the possibility of using this approach for determining the origin of Japanese knotweed infestations in legal cases where the clonal nature of plants currently makes this difficult and for the targeted control of species and hybrids. These techniques also provide a new method for supporting biogeographical studies.

Regionalization of Rainfall Regimes Using Hybrid RF-Bs Couple with Multivariate Approaches

Monthly precipitation data during the period of 1970 to 2019 obtained from the Meteorological, Climatological and Geophysical Agency database were used to analyze regionalized precipitation regimes in Yogyakarta, Indonesia. There were missing values in 52.6% of the data, which were handled by a hybrid random forest approach and bootstrap method (RF-Bs). The present approach addresses large missing values and also reduces the Root Mean Square Error (RMSE) and the Mean Absolute Error (MAE) in the search for the optimum minimal value. Cluster analysis was used to classify stations or grid points into different rainfall regimes. Hierarchical clustering analysis (HCA) of rainfall data reveal the pattern of behavior of the rainfall regime in a specific region by identifying homogeneous clusters. According to the HCA, four distinct and homogenous regions were recognized. Then, the principal component analysis (PCA) technique was used to homogenize the rainfall series and optimally reduce the long-term rainfall records into a few variables. Moreover, PCA was applied to monthly rainfall data in order to validate the results of the HCA analysis. On the basis of the 75% of cumulative variation, 14 factors for the Dry season and the Rainy season, and 12 factors for the Inter-monsoon season, were extracted among the components using varimax rotation. Consideration of different groupings into these approaches opens up new advanced early warning systems in developing recommendations on how to differentiate climate change adaptation- and mitigation-related policies in order to minimize the largest economic damage and taking necessary precautions when multiple hazard events occur.

Evaluation of hydrogel use in the development of Rapanea ferruginea with water restriction by vibrational Fourier Transform Infrared Spectroscopy (FTIR-UATR)

This study evaluated the use of hydrogel on the development of Rapanea ferruginea under water restriction through Vibrational Fourier Transform Infrared Spectroscopy (FTIR-UATR). Seedlings of approximately 30 cm height were transferred in pots with 3 L of soil. The group of seedlings was separated into 5 different triplicate treatments according to the amount of hydrogel, as follows: H1 (25%), H2 (20%), H3 (15%), H4 (10%) and S (control without hydrogel). The applied hydrogel was mixed homogeneously with the soil. All treatments were irrigated with 40 mL of water. FTIR spectra were obtained from fresh leaves collected during 13 months of monitoring. The correlation of the hydroxyl (water) band with the main biomolecules between treatments with the control was evaluated using the Mann-Whitney test (p&lt;0.05). The biomolecule bands were subjected to principal component analysis (PCA) and hierarchical clustering analysis (HCA). The results indicate a significant correlation of the water band with the lipid, hemicellulose, cell wall and starch components in the species. The use of hydrogel resulted in a significant difference in the water absorption band in relation to the control group through the Mann-Whitney test and in biomolecules as the HCA and PCA analysis suggested. The best development was observed in groups H4 (10%), H2 (20%) and H3 (15%). The use of hydrogel positively influences the biomolecular development of the Rapanea ferruginea and monitoring is viable by FTIR.&#x0D; Keywords: FTIR infrared spectroscopy, plant water management, superabsorbent polymer.

Improvement of Carrot Accelerated Solvent Extraction Efficacy Using Experimental Design and Chemometric Techniques

Human studies have demonstrated the multiple health benefits of fruits and vegetables. Due to its high fiber, mineral and antioxidant content, carrot is an ideal source for the development of nutraceuticals or functional ingredients. Current research assesses accelerated solvent extraction (ASE) traits which affect the antioxidant qualities of carrot extract using response surface methodology (RSM), hierarchical cluster analysis (HCA), and the sum of ranking differences (SRD). A mixture of organic solvents, acetone, and ethanol with or without the addition of 20% water was applied. The total carotenoid and polyphenol contents in extracts, as well as their scavenging activity and reducing power, were used as responses for the optimization of ASE extraction. RSM optimization, in the case of 20% water involvement, included 49% of acetone and 31% of ethanol (Opt1), while in the case of pure organic solvents, pure ethanol was the best choice (Opt2). The results of HCA clearly pointed out significant differences between the properties of extracts with or without water. SRD analysis confirmed ethanol to be optimal as well. RSM, HCA, and SRD analysis confirmed the same conclusion—water in the solvent mixture can significantly affect the extraction efficacy, and the optimal solvent for extracting antioxidants from carrot by ASE is pure ethanol.

P–769 FTIR spectroscopy analysis reveals differences between human embryo culture media composition by type of formulation and by manufacturer

Abstract Study question Can we detect the variation in different commercial human embryo culture media composition by Fourier-transform infrared (FTIR) spectroscopic analysis? Summary answer The spectra reveals distint features that allow distinguishing between continuous and sequential media, as well as between manufacturers of the same media type. What is known already: Manufacturers do not fully disclose commercially available culture media formulations. For this reason, it is important to gain insight into de differences between the available formulations, in order to understand how they might be linked with efficacy and safety ART parameters. Fourier Transform Infra-Red (FTIR) can be used for this purpose. Study design, size, duration Culture media samples (1 mL) were collected from local IVF laboratories, and stored frozen at –20 °C. Five repeats of 25 µL aliquots from the samples were analysed using FTIR spectroscopy to acquire the whole molecular fingerprint of each culture media. Participants/materials, setting, methods Three continuous (SAGE 1-STEP, Origio, G-TL, Vitrolife, and GERI, Genea) and four sequential (G1 PLUS, Vitrolife; Sequential Cleav with phenolred, Origio; G2 PLUS, Vitrolife and Sequential Blast with phenolred, Origio) media were analysed. Different pre-processing methods (atmospheric and baseline correction, normalizations, and derivatives) were carried out to minimize physical artefacts while highlighting chemical features. To compare the spectra of different media, multivariate analysis, as principal component analysis (PCA) and hierarchical cluster analysis (HCA) were employed. Main results and the role of chance The whole molecular fingerprint of all media analysed showed a similar pattern, revealing that, overall, the composition is very similar. However, PCA and HCA analysis revealed that significant differences exist, both between media type (continuous vs. sequential), and between different manufacturers within the same media type. Average linkage clustering using Spearman’s rank correlation confirms the similarities between the continuous and the sequential formulations. An analysis focusing the fingerprint region of the spectra (900 – 1700 cm^–1), also revealed variability between manufacturer, between media type (continuous vs. sequential) and of stage-specific media (cleavage vs. blastocyst). For instance, GERI media visually appeared to have distinct peaks compared to all other media, which was confirmed later through multivariate statistical analysis. Limitations, reasons for caution FTIR spectroscopy does not allow for a direct identification of the analytes present in the culture media, we can only infer the functional groups, but that are common on diverse biomolecules. Wider implications of the findings: FTIR analysis reveals differences between different media, such as cleavage and blastocyst specific, sequential and continuous, or manufacturer’s formulations. The increased resolution of the FTIR profile proves to be a powerful tool for analysing human embryo media, and could be used to establish correlations with media clinical performance and safety. Trial registration number Not applicable