In this work, the capabilities of a novel miniaturized and portable MicroNIR spectrometer were investigated in order to propose a practical and intelligible test allowing the rapid and easy screening of cannabinoids in hemp flour. In order to develop a predictive model able to identify and simultaneously to quantify the residual amount of cannabinoids, specimens from flours commercially available on the markets were considered and spiked with increasing amount of Cannabidiol (CBD), Δ9-Tetrahydrocannabinol (THC) and Cannabigerol (CBG). Partial Least Square-Discriminant Analysis (PLS-DA) and Partial Least Square regression (PLSr) were applied for the simultaneously detection and quantification of cannabinoids. Results demonstrated that MicroNIR/Chemometric platform is statistically able to identify the presence of CBD, THC and CBG in simulated samples containing cannabinoids from 0.001 to 0.1 %ww, with the accuracy and sensitivity of the reference official methods actually proposed. The method was checked against false positive and true positive response and results proved to be those required for confirmatory analyses; permitting to provide a fast and accurate method for the monitoring of cannabinoids in hemp flours.

Visible and near-infrared reflectance (Vis–NIR) techniques are a plausible method to soil analyses. The main objective of the study was to investigate the capacity to predicting soil properties Al, Ca, K, Mg, Na, P, pH, total carbon (TC), H and N, by using different spectral (350–2500 nm) pre-treatments and machine learning algorithms such as Artificial Neural Network (ANN), Random Forest (RF), Partial Least-squares Regression (PLSR) and Cubist (CB). The 300 soil samples were sampled in the upper part of the Itatiaia National Park (INP), located in Southeastern region of Brazil. The 10 K-fold cross validation was used with the models. The best spectral pre-treatment was the Inverse of Reflectance by a Factor of 104 (IRF4) for TC with CB, giving an averaged R² among the folds of 0.85, RMSE of 1.96; and 0.67 with 0.041 respectively for H. Into the K-folds models of TC, the highest prediction had a R² of 0.95. These results are relevant for the INP management plan, and also to similar environments. The good correlation with Vis–NIR techniques can be used for remote sense monitoring, especially in areas with very restricted access such as INP.

Foxtail millet, a traditional cereal crop, has gained increasing attention for its high nutritional value and potential health benefits. This study aimed to investigate the simultaneous and rapid detection of amylose and amylopectin content of foxtail millet flour under different sheep manure application rates by hyperspectral imaging combined with chemometrics. The spectral data preprocessing used multiplicative scatter correction (MSC), and the combined algorithm of competitive adaptive reweighted sampling (CARS), random frog (RF), iterated retaining informative variables (IRIV) were employed for key band extraction. The partial least squares regression (PLSR) was then used to establish the prediction model and the regression equation, that was used to visualize the two components. Results demonstrated the key band extraction combined algorithm effectively reduced data dimension without compromising the accuracy of the prediction model. The prediction model for amylose using MSC-RF-IRIV-PLSR exhibited good performance, with the correlation coefficient (R) and root mean square error (RMSE) predicted to be 0.73 and 1.23, respectively. Similarly, the prediction model for amylopectin using MSC-CARS-IRIV-PLSR also demonstrated good performance, with the R and RMSE predicted to be 0.59 and 7.34, respectively. Then, the visualization graph generated clearly shows under the condition of applying 6 m3 of sheep manure, the amount of amylopectin accumulation was highest, and the amount of amylose was lowest. The experimental results offer valuable insights for the rapid detection of nutritional components in foxtail millet, serving as a basis for further research.

On a global scale, food safety and security aspects entail to be considered throughout the farm to fork continuum considering food’s supply chain. Generally, the agri-food system is a multiplex network of interconnected features and processes, with a hard predictive rate, where maintaining the food’s safety is an indispensable element and is part of the Sustainable Development Goals (SDGs). It has led the scientific community to develop advanced applied analytical methods, such as Machine learning (ML) and Deep Learning (DL) techniques applied for assessing foodborne diseases. The main objective of this paper is to contribute to the development of the consensus version of ongoing research about the application of artificial intelligence tools in the domain of food-crops safety from an analytical point of view. Writing a comprehensive review for a more specific topic can also be challenging, especially when searching within the literature. To our knowledge, this review is the first to address this issue. This work consisted of conducting a unique and exhaustive study of the literature, using our TriScope Keywords-based Synthesis methodology. All available literature related to our topic was investigated according to our criteria of Inclusion and Exclusion. The final count of data papers was subject to deep reading and analysis to extract the necessary information to answer our research questions. Although many studies have been conducted, limited attention has been paid to outlining the applications of AI tools combined with analytical strategies for crop-based food safety specifically.

The important sampling parameters of a headspace solid phase microextraction-gas chromatography-mass spectrometry (HS-SPME-GC-MS) procedure, extraction temperature, extraction time and sample volume were optimized to quantify 23 important impact odorants in reduced alcohol red and white wines. A three-factor design of Box-Behnken experiments was used to determine optimized sampling conditions for each analyte, and a global optimized condition at every ethanol concentration of interest determined using a desirability function that accounts for a low signal response for compounds. Shiraz and Chardonnay wines were dealcoholized from 13.7 and 12.2% v/v ethanol respectively, to 8 and 5% v/v, using a commercially available membrane-based technology. A sample set of the reduced alcohol wines were also reconstituted to their natural ethanol level to evaluate the effect of ethanol content reduction on volatile composition. The three-factor Box-Behnken experiment ensured an accurate determination of the headspace concentration of each compound at each ethanol concentration, allowing comparisons between wines at varying ethanol levels to be made. Overall, the results showed that the main effect of extraction temperature was considered the most critical factor when studying the equilibrium of reduced alcohol wine impact odorants. The impact of ethanol reduction upon the concentration of volatile compounds clearly resulted in losses of impact odorants from the wines. The concentration of most analytes decreased with dealcoholization compared to that of the natural samples. Significant differences were also found between the reconstituted volatile composition and 5% v/v reduced alcohol wines, revealing that the dealcoholization effect is the result of a combination between the type of dealcoholization treatment and reduction in wine ethanol content.

The pharmaceutical industry is making significant strides in enhancing process comprehension through the development of concepts like Quality by Design (QbD) and Process Analytical Technology (PAT). This shift has moved from traditional offline testing methods to real-time estimation of product quality. The dissolution characteristics of pharmaceutical tablets play a crucial role in maximizing the release of medications and their bioavailability. One factor that can affect dissolution is the blending procedure. Inadequate mixing can lead to patches of concentrated active components or excipients within the tablet, resulting in inconsistent dissolution behavior. A study investigated the impact of blending time and speed on the dissolution behavior of Amlodipine tablets using near-infrared (NIR) spectroscopy and multivariate modeling. NIR spectra were collected for Amlodipine tablets produced under various blending conditions using a 2-level central composite design. Dissolving profiles were analyzed using a USP dissolution device. Multivariate analysis techniques, including principal component analysis (PCA), partial least squares (PLS), Support Vector Machine (SVM), and Artificial Neural Networks (ANN), were applied to the collected NIR spectra. The findings demonstrated that blending speed and time had a significant influence on the dissolving properties of Amlodipine tablets. Blending at faster speeds and for shorter durations resulted in excessive shear and insufficient mixing, ultimately reduced drug release. The multivariate models constructed using ANN outperformed SVM and PLS in predicting dissolution profiles based on NIR spectra. This research highlights the effectiveness of NIR spectroscopy and multivariate modeling in optimizing tablet dissolution. These advancements enable continuous manufacturing of high-quality pharmaceutical products.

Omega-3 fatty acids (ω-3 FAs) are important fatty acids having the beneficial roles in human health including reducing blood pressure, lowering the risk of cardiovascular disease and exerting anti-inflammation activities. Omega-3 FAs were mainly found in fish oils, therefore, determination of these FAs is very important. This study highlighted the employment of FTIR spectroscopy combined with multivariate data analysis for determination of ω-3 FAs in fish oils. Fish oils were obtained from the extraction of corresponding fishes and subjected to purification. The oils were further subjected to FTIR spectroscopic measurement at mid infrared region (4000-450 cm-1). Fatty acid compositions of ω-3 FAs namely eicosapentaenoic acid (EPA) and docosahexaenoic acid (DHA) were determined using gas chromatography with flame ionization (GC-FID), and the results from GC-FID were used as actual values. Two multivariate regressions along with wavenumbers regions or their combinations were optimized and compared to provide the best condition for prediction of EPA and DHA in fish oils. The results showed that partial least square regression (PLSR) was suitable for prediction of DHA applying the variable of absorbance values of the second derivative spectra, with the values of coefficient of determination (R2) of 0.9916 and 0.9316 in calibration and validation models, respectively. The values of root mean square error of calibration (RMSEC) and root mean square error of prediction (RMSEP) obtained were 0.789 and 2.53. While, prediction of EPA was performed using principal component regression with R2 value of > 0.72 and low values of RMSEC and RMSEC. It can be concluded that the combination of FTIR spectra and multivariate regression provides the effective tools and alternative GC-FID method for the prediction of EPA and DHA in fish oils.

Highly reactive decomposition products of (deuterated) chloroform can deteriorate samples dissolved in this commonly used NMR solvent. For sensitive samples (such as peptides, unsaturated fatty acids, vitamins), this can lead to abnormal NMR spectra (e.g. signal shifts depending on pH, attenuation of signals over time due to chemical changes of analytes, new signals from reaction products). Such irreproducibly influenced spectra are especially problematic for non-targeted analysis methods. To prevent these artefacts, chlorine, phosgene and hydrochloric acid need to be eliminated from deuterated chloroform prior to its use. Since the common stabilization methods have proven insufficient for sensitive NMR samples, another purging method has been tested: Mitigation is easily and reliably achieved by washing the deuterated chloroform with concentrated Na2CO3-solution and subsequent desiccation with oven-dried Na2CO3.

Heavy metals and organic pollutants are ubiquitous environmental pollutants affecting the quality of soil, water and air. Over the past 5 decades, many strategies have been developed for the remediation of polluted water. Strategies involving aquatic plant use are preferable to conventional methods. In this study, an attempt was made to provide a brief review on recent progresses in research and practical applications of phytoremediation for water resources with the following objectives: (1) to discuss the toxicity of toxic chemicals pollution in water to plant, animals and human health (2) to summarise the physicochemical factors affecting removal of toxic chemicals such as heavy metals and organic contaminants in aqueous solutions by aquatic plants; (3) to summarise and compare the removal rates of heavy metals and organic contaminants in aqueous solutions by diverse aquatic plants; and (4) to summarise chemometric models for testing aquatic plant performance. More than 20 aquatic plants specie have been used extensively while duckweed (L. minor), water hyacinth (Eichhornia crassipes), water lettuce (P. stratiotes) are the most common. Overall, chemometrics for performance assessment reported include: Growth rate (GR), Growth rate inhibition (% Inhibition), Metal uptake (MU), translocation/transfer factor (TF), bioconcentration factor (BCF), Percent metal uptake (% MU), Removal capacity (RC) and Tolerance index (TI) while absorption rate have been studied using the sorption kinetics and isotherms models such as pseudo-first-order (PFO), pseudo-second-order (PSO), Freundlich, Langmuir and Temkin. Using modeling and interpretation of adsorption isotherms for performance assessment is particularly good and increases level of accuracy obtained from adsorption processes of contaminant on plant. Conclusion was drawn by highlighting the gap in knowledge and suggesting key future areas of research for scientists and policymakers.

Edible oils have commercial and nutritional value due to the presence of essential fatty acids. They can be consumed fresh in the form of capsules known as nutraceuticals. The quality of such products is of interest to the consumer. In this context, this study describes a method based on high resolution nuclear magnetic resonance (NMR) and Fourier transform mid-infrared spectroscopic analysis (FTIR), combined with statistical analyzes to differentiate different edible oils used as nutraceuticals in Brazil by fatty acid content. Through the analysis of 1H NMR spectra, the levels of saturated and unsaturated fatty acids in edible oils were characterized and quantified. Statistical analysis of the data confirmed the real distinction between nutraceutical raw materials, with emphasis on ω-9, ω-6 and ω-3 fatty acids. The analytical approach presented also demonstrated potential to identify the origin (animal or vegetable) of edible oils used as nutraceuticals.

Fourier Transform Infrared Spectroscopy (FTIR), provides valuable biochemical information for biomedical analysis. It aids in identifying cancerous tissues, diagnosing diseases like acute pancreatitis or Alzheimer's, and has applications in genomics, proteomics, and metabolomics. A combination of FTIR and chemometrics constitute an approach that shows promise in fields like biology, forensics, food quality control, and plant variety identification. The study aims to explore the feasibility of ATR-FTIR spectroscopy for identifying ABO-blood types using spectroscopic tools. We employ various classifying algorithms, including Linear Discriminant Analysis (LDA), Naïve Bayes Classifier (NBC), Principal Component Analysis (PCA), and combinations of these methods, to detect A and B antigens and determine the ABO blood type. The results show that these algorithms predict the blood type to a greater extent than random selection, although they do not match the precision of biochemical blood typing tools. Additionally, our findings suggest a higher sensitivity of the methodology in identifying B antigens compared to A antigens.

In the last decades, consumers are increasingly interested in organic products and they strongly demand for reliability of the traceability of the organic products they use to buy and eat. Different researches have been carried out over the years to investigate on new and reliable systems to test the authenticity of products obtained using organic cultivation methods. The monitoring of some chemical components, derived from primary and/or secondary metabolism, in horticultural organic and conventional products, has highlighted the diversity induced by the two production techniques while the difference in fertilization practices has been shown to impact on the isotopic distribution of some elements, with particular reference to nitrogen. An integrated system is proposed to validate, through the acquisition of isotopic data and other chemical and biochemical parameters, the authenticity of organic products. This approach is intended to be coupled to the application of chemometric multivariate analysis of isotopic data combined with other quality and nutraceutical parameters, giving the possibility to discriminate organic from conventional products, thanks to the different isotopic signature impressed by the different nitrogenous source combined with the qualitative pattern of the crops, significantly affected by the different treatments. The main perspectives of the presented integrated approach, based on the combined use of chemometric and analytical tools, are linked to the feasibility of applying a reliable system to authenticate productions obtained with organic fertilizers (organic agriculture) respect to those obtained with the use of synthetic fertilizers (conventional agriculture), protect and valorize virtuous farmers and support political stakeholders and decision makers to counteract food fraud.

Background: The official standard for quality control of honey is currently based on physicochemical properties. However, this method is time-consuming, cost intensive, and do not lead to information on the originality of honey. This study aims to classify raw stingless bee honeys by bee species origins as a potential classifier using NMR-LCMS-based metabolomics approach. Methods: Raw stingless bee honeys were analysed and classified by bee species origins using proton nuclear magnetic resonance (1H NMR) spectroscopy and an ultra-high performance liquid chromatography-quadrupole time of flight mass spectrometry (UHPLC-QTOF MS) in combination with chemometrics tools. Results: The honey samples were able to be classified into three different groups based on the bee species origins of Heterotrigona itama, Geniotrigona thoracica, and Tetrigona apicalis. D-Fructofuranose (H. itama honey), β-D-Glucose, D-Xylose, α-D-Glucose (G. thoracica honey), and L-Lactic acid, Acetic acid, L-Alanine (T. apicalis honey) identified via 1H NMR data and the diagnostic ions of UHPLC-QTOF MS were characterized as the discriminant metabolites or putative chemical markers. Conclusion: It could be suggested that the quality of honey in terms of originality and purity can be rapidly determined using classification technique by bee species origins via 1H NMR- and UHPLC-QTOF MS-based metabolomics approach.

Air pollution and the increasing production of greenhouse gases has prompted greater use of renewable energy sources; the EU has set the use of green energy at 32 percent by 2030. With this in mind, in the last 10 years the demand for pellets in Italy has more than doubled making Italy the second largest consumer in Europe. The quality of the pellets burned in stoves is crucial to indoor and outdoor pollution. Among other parameters, moisture and ash are used to classify pellets according to EN ISO 17225:2014. This work involved the analysis of the organic and inorganic fraction of both some finished products on the Italian market and some raw materials (e.g., wood chips) sampled according to the technical standard EN 14778:2011. The analytical results showed the presence of some substances potentially harmful to human health such as formaldehyde, acetone, toluene and styrene for the organic fraction and nickel, lead and vanadium for the inorganic fraction. The chemometric approach showed that it is the inorganic fraction which is most responsible for the diversification of the samples under study. The detection of some substances may be a warning bell about the impact of such materials both for the environment and for the human health.

Elephant dung coffee (Black Ivory Coffee) is a special Thai coffee produced from Arabica coffee cherries consumed by Asian elephants and collected from their feces. In this work, elephant dung coffee and controls were analyzed using static headspace gas chromatography hyphenated with mass spectrometry (SHS GC–MS), and chemometric approaches were applied for multivariate analysis and the selection of marker compounds that are characteristic of the coffee. Seventy-eight volatile compounds belonging to 13 chemical classes were tentatively identified, including 6 alcohols, 5 aldehydes, one carboxylic acid, 3 esters, 17 furans, one furanone, 13 ketones, 2 oxazoles, 4 phenolic compounds, 14 pyrazines, one pyridine, 8 pyrroles and 3 sulfur-containing compounds. Moreover, four potential discriminant markers of elephant dung coffee, including 3-methyl-1-butanol, 2-methyl-1-butanol, 2-furfurylfuran and 3-penten-2-one were established. The proposed method may be useful for elephant dung coffee authentication and quality control.

NMR spectral datasets, especially in systems with limited samples, can be difficult to interpret if they contain multiple chemical components (phases, polymorphs, molecules, crystals, glasses, etc…) and the possibility of overlapping resonances. In this paper, we benchmark several blind source separation techniques for analysis of NMR spectral datasets containing negative intensity. For benchmarking purposes, we generated a large synthetic datasbase of quadrupolar solid-state NMR-like spectra that model spin-lattice T1 relaxation or nutation tip/flip angle experiments. Our benchmarking approach focused exclusively on the ability of blind source separation techniques to reproduce the spectra of the underlying pure components. In general, we find that FastICA (Fast Independent Component Analysis), SIMPLISMA (SIMPLe-to-use-Interactive Self-modeling Mixture Analysis), and NNMF (Non-Negative Matrix Factorization) are top-performing techniques. We demonstrate that dataset normalization approaches prior to blind source separation do not considerably improve outcomes. Within the range of noise levels studied, we did not find drastic changes to the ranking of techniques. The accuracy of FastICA and SIMPLISMA degrades quickly if excess (unreal) pure components are predicted. Our results indicate poor performance of SVD (Singular Value Decomposition) methods, and we propose alternative techniques for matrix initialization. The benchmarked techniques are also applied to real solid state NMR datasets. In general, the recommendations from the synthetic datasets agree with the recommendations and results from the real data analysis. The discussion provides some additional recommendations for spectroscopists applying blind source separation to NMR datasets, and for future benchmark studies. Applications of blind source separation to NMR datasets containing negative intensity may be especially useful for understanding complex and disordered systems with limited samples and mixtures of chemical components.

As a renewable industrial crop, Miscanthus offers numerous advantages, namely high photosynthesis activity (as a C4 plant) and exceptional CO2 fixation rate. These properties make Miscanthus very attractive for industrial exploitation, such as lignin generation. Here, we present a systematic study analyzing the correlation of the lignin structure with Miscanthus genotype and plant portion (stem versus leaf). Specifically, the ratio of the three monolignols and corresponding building blocks as well as the linkages formed between the units have been studied. Depending on the Miscanthus genotype and plant component (leaf versus stem), correlations between chemical structure and properties of the lignins have been determined, i.e. correlations in molecular weight, polydispersity and decomposition temperature. Lignin isolation was performed using non-catalyzed organosolv pulping and the structure analysis includes NREL, FTIR, UV-Vis, HSQC-NMR, TGA, pyrolysis GC/MS. Structural differences were found for stem and leaf-derived lignins. Compared to beech wood lignins, Miscanthus lignins possess lower molecular weight and narrow polydispersities (< 1.5 Miscanthus vs. > 2.5 beech) corresponding to improved homogeneity. In addition to conventional univariate analysis of FTIR spectra, multivariate chemometrics revealed distinct differences for aromatic in-plane deformations of stem versus leaf-derived lignins. These results emphasize the potential of Miscanthus as low-input resource and Miscanthus-derived lignin as promising agricultural feedstock.

We analyzed the plant-litter-soil continuum to investigate the carbon and nitrogen distribution and ecological stoichiometry of an evergreen broad-leaved forest at Dagangshan Mountain, Jiangxi. The results showed that the average C and N contents and C:N ratios in the leaves and fine roots among 6 different tree species were 401.87g/kg, 21.41g/kg, 19.27 and 348.64g/kg, 15.73g/kg, 23.97, respectively; the average C and N contents and C:N ratios were 323.06 g/kg, 12.76 g/kg, 25.58 respectively in leaf litter, and 16.40 g/kg, 1.09 g/kg, 16.27 respectively for soil. In contrast with the C content, the total N content of the fine roots and litter had a high coefficient of variation and a high spatial heterogeneity. We ranked the six different representative tree species according to total C and N content in leaves and fine roots. The results for each species were generally consistent with each other, showing a positive correlation relationship between total C and N content in the leaves and roots. Among them, S. discolor (Champ. ex Benth.) Muell. plants displayed high carbon and nitrogen storage capacities, and on the other hand, C. fargesii Franch., C. myrsinifolia (Blume) Oersted, A. fortunei (Hemsl.) Makino, and V. fordii (Hemsl.) Airy Shaw showed a high nitrogen transfer rate. Total soil N and C decreased with depth. Soil organic carbon (SOC), soil resistant organic carbon (ROC), total N, alkali nitrogen, NH4+-N and NO3--N contents were all also negative correlated with soil depth, but the contents of the NH4+-N and NO3--N did not change significantly; The spatial distribution of soil NO3--N was significantly heterogeneous. At 0-10 cm soil depth, SOC was positively correlated with alkaline nitrogen, and at 10-20 cm soil depth, SOC was significantly positively correlated with total N. In general, when soil carbon was abundant, nitrogen supply capacity was also high.

Drinking water quality is a major concern, especially in African countries. This manuscript aims to analyze the chemical composition of Lioua’s groundwater in order to determine the geological processes influencing the chemical elements' composition and origin. Therefore, chemometrics techniques such as multivariate statistical analysis (MSA) and time series methods (TSM) are used. Indeed, MSA includes a component analysis (PCA) and a cluster analysis (CA), while au-tocorrelation analysis (AA) supplemented by simple spectral density analysis (SDA) is used for TMS. PCA displays three main factors explaining a total variance (TV) of 85.01 %. Factors 1, 2, and 3 are 68.72%, 11.96%, and 8.89 % of TV, respectively. In the CA, three groups were controlled by TDS and EC. G1 reveals a close association between SO42−, K+, Ca2+, and TDS; G2 reveals a close association between Na+, Cl−, Mg2+, and EC; G3 shows the dissociation of bicarbonates HCO3− and NO3− from other chemical elements. AA shows a linear interrelationship of EC, Mg2+, Na+, K+, Cl−, and SO42−. However, NO3− and HCO3− indicate uncorrelated characteristics with other parameters. For SDA, the correlograms of Mg2+, Na+, K+, Cl−, and SO42− have a similar trend with EC. None-theless, pH, Ca2+, HCO3− and NO3− exhibit multiple peaks related to the presence of several dis-tinct cyclic mechanisms. The methods enabled the authors to conclude that the geochemical processes influencing the chemical composition are: (i) dissolution of evaporated mineral depos-its, (ii) water-rock interaction, and (iii) evaporation process. In addition, Groundwater exhibits two bipolar characteristics, one recorded with negative and positive charges on pH and Ca+ and another recorded only with negative charges on HCO3− and NO3−. On the other hand, SO42-, K+, Ca2+, and TDS are the major predominant elements in the groundwater’s chemical composition. The major participation of salts and chlorides is in the electrical conductivity of water. The dominance of the lithological factor in the overall mineralization of the Plio-Quaternary surface aquifer waters. The origins of HCO3− and NO3− are different. Indeed, carbonated for HCO3- has a carbonate origin, whereas NO3– has an anthropogenic origin. The salinity was affected by Mg2+, SO42-, Cl-, Na+, K+, and EC. Ca2+, HCO3− and NO3− are resulted from human activity fertilizers, the carbonate facies outcrops, and domestic sewage.

Cinnamomum tamala leaf (CTL), also known as tejpat and Indian bay leaf, is used all over the world for seasoning, flavouring, and medicinal purposes. Numerous researchers are interested in exploring the nutritional and medicinal benefits of CTL due to their potential as nutraceuticals. These characteristics could be explained by the presence of several essential bioactive substances and lipid derivatives. There are no reports available on this species about its metabolites profile. In this work, rapid screen and identify chemical compounds in supercritical (SC)-CO2 extracts of CTL by use of UPLC-Q-TOF-MSE with multivariate statistical analysis approach was established in both negative and positive mode. As a results, a total of 166 compounds, including 66 monocarboxylic fatty acids, 52 dicarboxylic fatty acids, 27 fatty acid amides, and 21 others were tentatively identified based on accurate mass, and the mass spectrometric fragmentation pattern, out of which 142 compounds are common and found in all five CTL extracts. They displayed robust [M+H]+ and/or [M-H]- ions in both low- and high-energy collision-induced dissociations (CIDs). Based on chemical profiling and chemometric analysis, CTL4 (300bar/55°C) extract was found significantly more potent in other CTL’s extracts. A new mono- and di-carboxylic fatty acids, fatty acid amides and other essential bioactive compounds were separated within 20 min runtime and identified in CTL for the first time. The combination of UPLC-Q-TOF-MSE and chemometric analysis is a powerful method to rapidly screen the metabolites profile for the quality control of C. tamala leaf.

The paper presents the development of cheap and selective Paper-based Analytical Devices (PADs) for Pd(II) determination. The PADs were obtained with an azoic ligand, (2-(tetrazolylazo)-1,8 dihydroxy naphthalene-3,6,-disulphonic acid), termed TazoC, and filter paper as the substrate. The orange TazoC-PADs interact quickly with Pd(II) solutions by forming a complex purple-blue-colored already at a very acidic pH (lower than 2). The dye complexes no other metal ions at such an acidic media, making TazoC-PADs highly selective to Pd(II) detection. Besides, at higher pH values, other cations, for example, Cu(II) and Ni(II), can interact with TazoC through the formation of stable and pink-magenta-colored complexes; however, it is possible to quantify Pd(II) also in the presence of other cations using a multivariate approach. Indeed, by applying Partial Least Square regression (PLS), the spectra of the TazoC-PADs were related to the Pd(II) concentrations both when present alone in solution and also in the presence of Cu(II) and Ni(II). The PLS models correctly predicted Pd(II) concentrations in unknown samples and tap water spiked with the metal cation.

Surfactants based on polyfluoroalky ethers are commonly used in fire-fighting foams on airport platforms, including for training sessions. Because of their persistence into the environment, their toxicity and their bioaccumulation, abnormal amounts can be found in ground and surface water following operations of airport platforms. As many other anthropogenic organic compounds, some concerns raised about their biodegradation. That is why the OECD 301 F protocol was implemented to appreciate the oxygen consumption during the biodegradation of a commercial fire-fighting foam. However, a Raman spectroscopic monitoring of the process was also attached to this experimental procedure to evaluate to what extent a polyfluoroalkyl ether disappeared from the environmental matrix. The relevance of our approach is to use chemometrics, including the Principal Component Analysis (PCA) and the Partial Least Square (PLS), in order to monitor the kinetics of the biodegradation reaction of one fire-fighting foam, Tridol S3B, containing a polyfluoroalkyl ether. This study provided a better appreciation of the partial biodegradation of some polyfluoroalkyl ethers by coupling Raman spectroscopy and chemometrics. This will ultimately facilitates the design of a future purification and remediation devices for the airport platforms.