Search results for: liquid-chromatography-mass spectrometry

Authors: Eliane G. Tótoli, Hérida Regina N. Salgado

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Daptomycin is an important antimicrobial agent used in clinical practice nowadays, since it is very active against some Gram-positive bacteria that are particularly challenges for the medicine, such as methicillin-resistant Staphylococcus aureus (MRSA) and vancomycin-resistant Enterococci (VRE). The importance of environmental preservation has receiving special attention since last years. Considering the evident need to protect the natural environment and the introduction of strict quality requirements regarding analytical procedures used in pharmaceutical analysis, the industries must seek environmentally friendly alternatives in relation to the analytical methods and other processes that they follow in their routine. In view of these factors, green analytical chemistry is prevalent and encouraged nowadays. In this context, infrared spectroscopy stands out. This is a method that does not use organic solvents and, although it is formally accepted for the identification of individual compounds, also allows the quantitation of substances. Considering that there are few green analytical methods described in literature for the analysis of daptomycin, the aim of this work was the development and validation of a green analytical method for the quantification of this drug in lyophilized powder for injectable solution, by Fourier-transform infrared spectroscopy (FT-IR). Method: Translucent potassium bromide pellets containing predetermined amounts of the drug were prepared and subjected to spectrophotometric analysis in the mid-infrared region. After obtaining the infrared spectrum and with the assistance of the IR Solution software, quantitative analysis was carried out in the spectral region between 1575 and 1700 cm-1, related to a carbonyl band of the daptomycin molecule, and this band had its height analyzed in terms of absorbance. The method was validated according to ICH guidelines regarding linearity, precision (repeatability and intermediate precision), accuracy and robustness. Results and discussion: The method showed to be linear (r = 0.9999), precise (RSD% < 2.0), accurate and robust, over a concentration range from 0.2 to 0.6 mg/pellet. In addition, this technique does not use organic solvents, which is one great advantage over the most common analytical methods. This fact contributes to minimize the generation of organic solvent waste by the industry and thereby reduces the impact of its activities on the environment. Conclusion: The validated method proved to be adequate to quantify daptomycin in lyophilized powder for injectable solution and can be used for its routine analysis in quality control. In addition, the proposed method is environmentally friendly, which is in line with the global trend.

Keywords: daptomycin, Fourier-transform infrared spectroscopy, green analytical chemistry, quality control, spectrometry in IR region

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Authors: Ali Zaker, Zhi Chen

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Due to the concerns about the depletion of fossil fuel sources and the deteriorating environment, the attempt to investigate the production of renewable energy will play a crucial role as a potential to alleviate the dependency on mineral fuels. One particular area of interest is the generation of bio-oil through sewage sludge (SS) pyrolysis. SS can be a potential candidate in contrast to other types of biomasses due to its availability and low cost. However, the presence of high molecular weight hydrocarbons and oxygenated compounds in the SS bio-oil hinders some of its fuel applications. In this context, catalytic pyrolysis is another attainable route to upgrade bio-oil quality. Among different catalysts (i.e., zeolites) studied for SS pyrolysis, activated chars (AC) are eco-friendly alternatives. The beneficial features of AC derived from SS comprise the comparatively large surface area, porosity, enriched surface functional groups, and presence of a high amount of metal species that can improve the catalytic activity. Hence, a sludge-based AC catalyst was fabricated in a single-step pyrolysis reaction with NaOH as the activation agent and was compared with HZSM5 zeolite in this study. The thermal decomposition and kinetics were invested via thermogravimetric analysis (TGA) for guidance and control of pyrolysis and catalytic pyrolysis and the design of the pyrolysis setup. The results indicated that the pyrolysis and catalytic pyrolysis contains four obvious stages, and the main decomposition reaction occurred in the range of 200-600°C. The Coats-Redfern method was applied in the 2nd and 3rd devolatilization stages to estimate the reaction order and activation energy (E) from the mass loss data. The average activation energy (Em) values for the reaction orders n = 1, 2, and 3 were in the range of 6.67-20.37 kJ for SS; 1.51-6.87 kJ for HZSM5; and 2.29-9.17 kJ for AC, respectively. According to the results, AC and HZSM5 both were able to improve the reaction rate of SS pyrolysis by abridging the Em value. Moreover, to generate and examine the effect of the catalysts on the quality of bio-oil, a fixed-bed pyrolysis system was designed and implemented. The composition analysis of the produced bio-oil was carried out via gas chromatography/mass spectrometry (GC/MS). The selected SS to catalyst ratios were 1:1, 2:1, and 4:1. The optimum ratio in terms of cracking the long-chain hydrocarbons and removing oxygen-containing compounds was 1:1 for both catalysts. The upgraded bio-oils with AC and HZSM5 were in the total range of C4-C17, with around 72% in the range of C4-C9. The bio-oil from pyrolysis of SS contained 49.27% oxygenated compounds, while with the presence of AC and HZSM5 dropped to 13.02% and 7.3%, respectively. Meanwhile, the generation of benzene, toluene, and xylene (BTX) compounds was significantly improved in the catalytic process. Furthermore, the fabricated AC catalyst was characterized by BET, SEM-EDX, FT-IR, and TGA techniques. Overall, this research demonstrated AC is an efficient catalyst in the pyrolysis of SS and can be used as a cost-competitive catalyst in contrast to HZSM5.

Keywords: catalytic pyrolysis, sewage sludge, activated char, HZSM5, bio-oil

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Authors: P. Barreto, A. Guevara, V. Ibujes

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In this study, the removal of arsenic from synthetic solutions and natural water from Papallacta Lagoon was evaluated, by using the rhizofiltration method with terrestrial and aquatic plant species. Ecuador is a country of high volcanic activity, that is why most of water sources come from volcanic glaciers. Therefore, it is necessary to find new, affordable and effective methods for treating water. The water from Papallacta Lagoon shows levels from 327 µg/L to 803 µg/L of arsenic. The evaluation for the removal of arsenic began with the selection of 16 different species of terrestrial and aquatic plants. These plants were immersed to solutions of 4500 µg/L arsenic concentration, for 48 hours. Subsequently, 3 terrestrial species and 2 aquatic species were selected based on the highest amount of absorbed arsenic they showed, analyzed by plasma optical emission spectrometry (ICP-OES), and their best capacity for adaptation into the arsenic solution. The chosen terrestrial species were cultivated from their seed with hydroponics methods, using coconut fiber and polyurethane foam as substrates. Afterwards, the species that best adapted to hydroponic environment were selected. Additionally, a control of the development for the selected aquatic species was carried out using a basic nutrient solution to provide the nutrients that the plants required. Following this procedure, 30 plants from the 3 types of species selected were exposed to a synthetic solution with levels of arsenic concentration of 154, 375 and 874 µg/L, for 15 days. Finally, the plant that showed the highest level of arsenic absorption was placed in 3 L of natural water, with arsenic levels of 803 µg/L. The plant laid in the water until it reached the desired level of arsenic of 10 µg/L. This experiment was carried out in a total of 30 days, in which the capacity of arsenic absorption of the plant was measured. As a result, the five species initially selected to be used in the last part of the evaluation were: sunflower (Helianthus annuus), clover (Trifolium), blue grass (Poa pratensis), water hyacinth (Eichhornia crassipes) and miniature aquatic fern (Azolla). The best result of arsenic removal was showed by the water hyacinth with a 53,7% of absorption, followed by the blue grass with 31,3% of absorption. On the other hand, the blue grass was the plant that best responded to the hydroponic cultivation, by obtaining a germination percentage of 97% and achieving its full growth in two months. Thus, it was the only terrestrial species selected. In summary, the final selected species were blue grass, water hyacinth and miniature aquatic fern. These three species were evaluated by immersing them in synthetic solutions with three different arsenic concentrations (154, 375 and 874 µg/L). Out of the three plants, the water hyacinth was the one that showed the highest percentages of arsenic removal with 98, 58 and 64%, for each one of the arsenic solutions. Finally, 12 plants of water hyacinth were chosen to reach an arsenic level up to 10 µg/L in natural water. This significant arsenic concentration reduction was obtained in 5 days. In conclusion, it was found that water hyacinth is the best plant to reduce arsenic levels in natural water.

Keywords: arsenic, natural water, plant species, rhizofiltration, synthetic solutions

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Authors: Ruchi B. Semwal, Deepak K. Semwal, Thobile A. N. Nkosi, Alvaro M. Viljoen

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The use of Lawsonia inermis L. (Lythraeae), commonly known as henna, has many medicinal benefits and is used as a remedy for the treatment of diarrhoea, cancer, inflammation, headache, jaundice and skin diseases in folk medicine. Although widely used for hair dyeing and temporary tattooing, henna body art has popularized over the last 15 years and changed from being a traditional bridal and festival adornment to an exotic fashion accessory. The naphthoquinone, lawsone, is one of the main constituents of the plant and responsible for its dyeing property. Henna leaves typically contain 1.8–1.9% lawsone, which is used as a marker compound for the quality control of henna products. Adulteration of henna with various toxic chemicals such as p-phenylenediamine, p-methylaminophenol, p-aminobenzene and p-toluenodiamine to produce a variety of colours, is very common and has resulted in serious health problems, including allergic reactions. This study aims to assess the quality of henna products collected from different parts of the world by determining the lawsone content, as well as the concentrations of any adulterants present. Ultra high performance liquid chromatography-mass spectrometry (UPLC-MS) was used to determine the lawsone concentrations in 172 henna products. Separation of the chemical constituents was achieved on an Acquity UPLC BEH C18 column using gradient elution (0.1% formic acid and acetonitrile). The results from UPLC-MS revealed that of 172 henna products, 11 contained 1.0-1.8% lawsone, 110 contained 0.1-0.9% lawsone, whereas 51 samples did not contain detectable levels of lawsone. High performance thin layer chromatography was investigated as a cheaper, more rapid technique for the quality control of henna in relation to the lawsone content. The samples were applied using an automatic TLC Sampler 4 (CAMAG) to pre-coated silica plates, which were subsequently developed with acetic acid, acetone and toluene (0.5: 1.0: 8.5 v/v). A Reprostar 3 digital system allowed the images to be captured. The results obtained corresponded to those from UPLC-MS analysis. Vibrational spectroscopy analysis (MIR or NIR) of the powdered henna, followed by chemometric modelling of the data, indicates that this technique shows promise as an alternative quality control method. Principal component analysis (PCA) was used to investigate the data by observing clustering and identifying outliers. Partial least squares (PLS) multivariate calibration models were constructed for the quantification of lawsone. In conclusion, only a few of the samples analysed contain lawsone in high concentrations, indicating that they are of poor quality. Currently, the presence of adulterants that may have been added to enhance the dyeing properties of the products, is being investigated.

Keywords: Lawsonia inermis, paraphenylenediamine, temporary tattooing, lawsone

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Authors: Silvia Portarena, Chiara Anselmi, Chiara Baldacchini, Enrico Brugnoli

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Extra virgin olive oil (EVOO) is a complex matrix mainly composed by fatty acid and other minor compounds, among which carotenoids are well known for their antioxidative function that is a key mechanism of protection against cancer, cardiovascular diseases, and macular degeneration in humans. EVOO composition in terms of such constituents is generally the result of a complex combination of genetic, agronomical and environmental factors. To selectively improve the quality of EVOOs, the role of each factor on its biochemical composition need to be investigated. By selecting fruits from four different cultivars similarly grown and harvested, it was demonstrated that Raman spectroscopy, combined with chemometric analysis, is able to discriminate the different cultivars, also as a function of the harvest date, based on the relative content and composition of fatty acid and carotenoids. In particular, a correct classification up to 94.4% of samples, according to the cultivar and the maturation stage, was obtained. Moreover, by using gas chromatography and high-performance liquid chromatography as reference techniques, the Raman spectral features further allowed to build models, based on partial least squares regression, that were able to predict the relative amount of the main fatty acids and the main carotenoids in EVOO, with high coefficients of determination. Besides genetic factors, climatic parameters, such as light exposition, distance from the sea, temperature, and amount of precipitations could have a strong influence on EVOO composition of both major and minor compounds. This suggests that the Raman spectra could act as a specific fingerprint for the geographical discrimination and authentication of EVOO. To understand the influence of environment on EVOO Raman spectra, samples from seven regions along the Italian coasts were selected and analyzed. In particular, it was used a dual approach combining Raman spectroscopy and isotope ratio mass spectrometry (IRMS) with principal component and linear discriminant analysis. A correct classification of 82% EVOO based on their regional geographical origin was obtained. Raman spectra were obtained by Super Labram spectrometer equipped with an Argon laser (514.5 nm wavelenght). Analyses of stable isotope content ratio were performed using an isotope ratio mass spectrometer connected to an elemental analyzer and to a pyrolysis system. These studies demonstrate that RR spectroscopy is a valuable and useful technique for the analysis of EVOO. In combination with statistical analysis, it makes possible the assessment of specific samples’ content and allows for classifying oils according to their geographical and varietal origin.

Keywords: authentication, chemometrics, olive oil, raman spectroscopy

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Authors: E. Zafeiraki, P. Nisianakis, K. Machera

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Cannabis plant contains 113 cannabinoids and it is commonly known for its psychoactive substance tetrahydrocannabinol or as a source of narcotic substances. The recent years’ cannabis cultivation also increases due to its wide use both for medical and industrial purposes as well as for uses as para-pharmaceuticals, cosmetics and food commodities. Depending on the final product, different parts of the plant are utilized, with the leaves and bud (seeds) being the most frequently used. Cannabis can accumulate various contaminants, including heavy metals, both from the soil and the water in which the plant grows. More specifically, metals may occur naturally in the soil and water, or they can enter into the environment through fertilizers, pesticides and fungicides that are commonly applied to crops. The high probability of metals accumulation in cannabis, combined with the latter growing use, raise concerns about the potential health effects in humans and consequently lead to the need for the implementation of safety measures for cannabis products, such as guidelines for regulating contaminants, including metals, and especially the ones characterized by high toxicity in cannabis. Acknowledging the above, the aim of the current study was first to investigate metals contamination in cannabis samples collected from Greece, and secondly to examine potential differences in metals accumulation among the different parts of the plant. To our best knowledge, this is the first study presenting information on elements in cannabis cultivated in Greece, and also on the distribution pattern of the former in the plant body. To this end, the leaves and the seeds of all the samples were initially separated and dried and then digested with Nitric acid (HNO₃) and Hydrochloric acid (HCl). For the analysis of these samples, an Inductive Coupled Plasma-Mass Spectrometry (ICP-MS) method was developed, able to quantify 28 elements. Internal standards were added at a constant rate and concentration to all calibration standards and unknown samples, while two certified reference materials were analyzed in every batch to ensure the accuracy of the measurements. The repeatability of the method and the background contamination were controlled by the analysis of quality control (QC) standards and blank samples in every sequence, respectively. According to the results, essential metals, such as Ca, Zn and Mg, were detected at high levels. On the contrary, the concentration of high toxicity metals, like As (average: 0.10ppm), Pb (average: 0.36ppm), Cd (average: 0.04ppm), and Hg (average: 0.012ppm) were very low in all the samples, indicating that no harmful effects on human health can be caused by the analyzed samples. Moreover, it appears that the pattern of contamination of metals is very similar in all the analyzed samples, which could be attributed to the same origin of the analyzed cannabis, i.e., the common soil composition, use of fertilizers, pesticides, etc. Finally, as far as the distribution pattern between the different parts of the plant is concerned, it was revealed that leaves present a higher concentration in comparison to seeds for all metals examined.

Keywords: cannabis, heavy metals, ICP-MS, leaves and seeds, elements

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Authors: Neha Sahu, Awantika Singh, Brijesh Kumar, K. R. Arya

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Taraxacum officinale Weber or dandelion (Asteraceae) is an important Indian traditional herb used to treat liver detoxification, digestive problems, spleen, hepatic and kidney disorders, etc. The plant is well known to possess important phenolic and flavonoids to serve as a potential source of antioxidative and chemoprotective agents. Biosynthesis of bioactive compounds through in vitro cultures is a requisite for natural resource conservation and to provide an alternative source for pharmaceutical applications. Thus an efficient and reproducible protocol was developed for in vitro biosynthesis of bioactive antioxidative compounds from leaf derived callus and in vitro regenerated cultures of Taraxacum officinale using MS media fortified with various combinations of auxins and cytokinins. MS media containing 0.25 mg/l 2, 4-D (2, 4-Dichloro phenoxyacetic acid) with 0.05 mg/l 2-iP [N6-(2-Isopentenyl adenine)] was found as an effective combination for the establishment of callus with 92 % callus induction frequency. Moreover, 2.5 mg/l NAA (α-Naphthalene acetic acid) with 0.5 mg/l BAP (6-Benzyl aminopurine) and 1.5 mg/l NAA showed the optimal response for in vitro plant regeneration with 80 % regeneration frequency and rooting respectively. In vitro regenerated plantlets were further transferred to soil and acclimatized. Quantitative variability of accumulated bioactive compounds in cultures (in vitro callus, plantlets and acclimatized) were determined through UPLC-MS/MS (ultra-performance liquid chromatography-triple quadrupole-linear ion trap mass spectrometry) and compared with wild plants. The phytochemical determination of in vitro and wild grown samples showed the accumulation of 6 compounds. In in vitro callus cultures and regenerated plantlets, two major antioxidative compounds i.e. chlorogenic acid (14950.0 µg/g and 4086.67 µg/g) and umbelliferone (10400.00 µg/g and 2541.67 µg/g) were found respectively. Scopoletin was found to be highest in vitro regenerated plants (83.11 µg/g) as compared to wild plants (52.75 µg/g). Notably, scopoletin is not detected in callus and acclimatized plants, but quinic acid (6433.33 µg/g) and protocatechuic acid (92.33 µg/g) were accumulated at the highest level in acclimatized plants as compared to other samples. Wild grown plants contained highest content (948.33 µg/g) of flavonoid glycoside i.e. luteolin-7-O-glucoside. Our data suggests that in vitro callus and regenerated plants biosynthesized higher content of antioxidative compounds in controlled conditions when compared to wild grown plants. These standardized cultural conditions may be explored as a sustainable source of plant materials for enhanced production and adequate supply of oxidative polyphenols.

Keywords: anti-oxidative compounds, in vitro cultures, Taraxacum officinale, UPLC-MS/MS

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Authors: Ismaila Haruna

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The global downfall in fossil energy prices and dwindling oil reserves in Nigeria has ignited interest in the search for alternative sources of foreign income for the country. Solid minerals, particularly Uranium and other base metals like Lead and Zinc have been considered as potentially good options. Several occurrences of this mineral have been discovered in both the sedimentary and granitic rocks of the Hawal and Adamawa Massifs as well as in the adjoining Benue Trough in northeastern Nigeria. However, the paucity of geochemical data and consequent poor petrogenetic knowledge of the granitoids in this region has made exploration works difficult. Song, a small area within the Hawal Massif, was mapped and the collected samples chemically determined in Activation Laboratory, Canada through fusion dissolution technique of Inductively Coupled Plasma Mass Spectrometry (ICP-MS). Field mapping results show that the area is underlain by Granites, diorites with pockets of gneisses and pegmatites and that these rocks consists of microcline, quartz, plagioclase, biotite, hornblende, pyroxene and accessory apatite, zircon, sphene, magnetite and opaques in various proportions. Geochemical data show continous compositional variation from diorite to granites within silica range of 52.69 to 76.04 wt %. Plot of the data on various Harker variation diagrams show distinct evolutionary trends from diorites to granites indicated by decreasing CaO, Fe2O3, MnO, MgO, Ti2O, and increasing K2O with increasing silica. This pattern is reflected in trace elements data which, in general, decrease from diorite to the granites with rising Rb and K. Tectonic, triangular and other diagrams, indicate high-K calc-alkaline trends, syn-collisional granite signatures, I-type characteristics, with CNK/A of less than 1.1 (minimum of 0.58 and maximum of 0.94) and strong potassic character (K2O/Na2O˃1). However, only the granites are slightly peraluminous containing high silica percentage (68.46 to 76.04), K2O (2.71 to 6.16 wt %) with low CaO (1.88 on the average). Chondrite normalised rare earth elements trends indicate strongly fractionated REEs and enriched LREEs with slightly increasing negative Eu anomaly from the diorite to the granite. On the basis of field and geochemical data, the granitoids are interpreted to be high-K calc-alkaline, I-type, formed as a result of hybridization between mantle-derived magma and continental source materials (probably older meta-sediments) in a syn-collisional tectonic setting.

Keywords: geochemistry, granite, Hawal Massif, Nigeria, petrogenesis, song

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Authors: Soad Abubakr Abdelgalil, Gaber Attia Abo-Zaid, Mohamed Mohamed Yousri Kaddah

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Background: The Environmental Protection Agency has listed eggshell waste as the 15th most significant food industry pollution hazard. The utilization of eggshell waste as a source of renewable energy has been a hot topic in recent years. Therefore, finding a sustainable solution for the recycling and valorization of eggshell waste by investigating its potential to produce acid phosphatase (ACP) and organic acids by the newly-discovered B. sonorensis was the target of the current investigation. Results: The most potent ACP-producing B. sonorensis strain ACP2 was identified as a local bacterial strain obtained from the effluent of paper and pulp industries on basis of molecular and morphological characterization. The use of consecutive statistical experimental approaches of Plackett-Burman Design (PBD), and Orthogonal Central Composite Design (OCCD), followed by pH-uncontrolled cultivation conditions in a 7 L bench-top bioreactor, revealed an innovative medium formulation that substantially improved ACP production, reaching 216 U L⁻¹ with ACP yield coefficient Yp/x of 18.2 and a specific growth rate (µ) of 0.1 h⁻¹. The metals Ag+, Sn+, and Cr+ were the most efficiently released from eggshells during the solubilization process by B. sonorensis. The uncontrolled pH culture condition is the most suited and favored setting for improving the ACP and organic acids production simultaneously. Quantitative and qualitative analyses of produced organic acids were carried out using liquid chromatography-tandem mass spectrometry (LC-MS/MS). Lactic acid, citric acid, and hydroxybenzoic acid isomer were the most common organic acids produced throughout the cultivation process. The findings of thermogravimetric analysis (TGA), differential scan calorimeter (DSC), scanning electron microscope (SEM), energy-dispersive spectroscopy (EDS), Fourier-Transform Infrared Spectroscopy (FTIR), and X-Ray Diffraction (XRD) analysis emphasize the significant influence of organic acids and ACP activity on the solubilization of eggshells particles. Conclusions: This study emphasized robust microbial engineering approaches for the large-scale production of a newly discovered acid phosphatase accompanied by organic acids production from B. sonorensis. The biovalorization of the eggshell waste and the production of cost-effective ACP and organic acids were integrated into the current study, and this was done through the implementation of a unique and innovative medium formulation design for eggshell waste management, as well as scaling up ACP production on a bench-top scale.

Keywords: chicken eggshells waste, bioremediation, statistical experimental design, batch fermentation

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Authors: W. Mohammed Saeed, A. J. Mcbain, S. M. Cruickshank, C. A. O’Neill

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In the gut, probiotics have been shown to protect epithelial cells from pathogenic bacteria through a number of mechanisms: 1-Increasing epithelial barrier function, 2-Modulation of the immune response especially innate immune response, 3-Inhibition of pathogen adherence and down regulation of virulence factors. Since probiotics have positive impacts on the gut, their potential effects on other body tissues, such as skin have begun to be investigated. The purpose of this project is to characterize the potential of probiotic bacteria lysate as therapeutic agent for preventing or reducing the S. aureus infection. Normal human primary keratinocytes (KCs) were exposed to S. aureus (106/ml) in the presence or absence of L. rhamnosus GG lysate (extracted from 108cfu/ml). The viability of the KCs was measured after 24 hours using a trypan blue exclusion assay. When KCs were treated with S aureus alone, only 25% of the KCs remained viable at 24 hours post infection. However, in the presence of L. rhamnosus GG lysate the viability of pathogen infected KCs increased to 58% (p=0.008, n=3). Furthermore, when KCs co-exposed, pre- exposed or post-exposed to L. rhamnosus GG lysate, the viability of the KCs increased to ≈60%, the L. rhamnosus GG lysate was afforded equal protection in different conditions. These data suggests that two possible separate mechanisms are involved in the protective effects of L. rhamnosus GG such as reducing S. aureus growth, or inhibiting of pathogenic adhesion. Interestingly, a lysate of L rhamnosus GG provided significant reduction in S. aureus growth and adhesion of S. aureus that being viable following 24 hours incubation with S aureus. Therefore, a series of Liquid Chromatography (RP-LC) methods were adopted to partially purify the lysate in combination with functional assays to elucidate in which fractions the efficacious molecules were contained. In addition, the Mass Spectrometry-based protein sequencing was used to identify putative proteins in the fractions. The data presented from purification process demonstrated that L. rhamnosus GG lysate has the potential to protect keratinocytes from the toxic effects of the skin pathogen, S. aureus. Three potential mechanisms were identified: inhibition of pathogen growth; competitive exclusion; and displacement of the pathogen from keratinocyte binding sites. In this study, ‘moonlight’ proteins were identified in the current study’s MS/MS data for L. rhamnosus GG lysate, which could elucidate the ability of lysate in the competitive exclusion and displacement of S. aureus from keratinocyte binding sites. Taken together, it can be speculated that L. rhamnosus GG lysate utilizes different mechanisms to protect keratinocytes from S. aureus toxicity. The present study indicates that the proteinaceous substances are involved in anti-adhesion activity. This is achieved by displacing the pathogen and preventing the severity of pathogen infection and the moonlight proteins might be involved in inhibiting the adhesion of pathogens.

Keywords: lysate, fractions, adhesion, L. rhamnosus GG, S. aureus toxicity

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Authors: Maged El-Sayed Mohamed

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Eucalyptus camaldulensis is one on the most well-known species of the genus Eucalyptus in the Middle east, its importance relay on the high production of its unique volatile constituents which exhibits many medicinal and pharmacological activities. The gall-forming wasp (Leptocybe invasa) has recently come into sight as the main pest attacking E. camaldulensis and causing severe injury. The wasp lays its eggs in the petiole and midrib of leaves and stems of young shoots of E. camaldulensis, which leads to gall formation. Gall formation by L. invasa damages growing shoot and leaves of Eucalyptus, resulting in abscission of leaves and drying. AIM: This study is an attempt to investigate the effect of the gall wasp (Leptocybe invasa) attack on the volatile constitutes of E. camaldulensis. This could help in the control of this wasp through stimulating plant defenses or production of a new allelochemicals or insecticide. The study of volatile constitutes of Eucalyptus before and after attack by the wasp can help the re-use and recycle of the infected Eucalyptus trees for new pharmacological and medicinal activities. Methodology: The fresh gall wasp-attacked and healthy leaves (100 g each) were cut and immediately subjected to hydrodistillation using Clevenger-type apparatus for 3 hours. The volatile fractions isolated were analyzed using Gas chromatography/mass spectrometry (GC/MS). Kovat’s retention indices (RI) were calculated with respect to a set of co-injected standard hydrocarbons (C10-C28). Compounds were identified by comparing their spectral data and retention indices with Wiley Registry of Mass Spectral Data 10th edition (April 2013), NIST 11 Mass Spectral Library (NIST11/2011/EPA/NIH) and literature data. Results: Fifty-nine components representing 89.13 and 88.60% of the total volatile fraction content respectively were quantitatively analyzed. Twenty-six major compounds at an average concentration greater than 0.1 ± 0.02% have been used for the statistical comparison. From those major components, twenty-one were found in both the attacked and healthy Eucalyptus leaves’ fractions in different concentration and five components, mono terpene p-Mentha-2-4(8) diene and the sesquiterpenes δ-elemene, β-elemene, E-caryophyllene and Bicyclogermacrene, were unique and only produced in the attacked-leaves’ fraction. CONCLUSION: Newly produced components or those commonly found in the volatile fraction and changed in concentration could represent a part of the plant defense mechanisms or might be an element of the plant allelopathic and communication mechanisms. Identification of the components of the gall wasp-damaged leaves can help in their recycling for different physiological, pharmacological and medicinal uses.

Keywords: Eucalyptus camaldulensis, eucalyptus recycling, gall wasp, Leptocybe invasa, plant defense mechanisms, Terpene fraction

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Authors: Mounir Soule, Hindatou Saidou, Razafimahefa, Mohamed Thani Ibouroi

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High levels of habitat fragmentation and loss are the main drivers of plant species extinction. They reduce the habitat quality, which is a determining factor for the reproduction of plant species, and generate strong selective pressures for habitat selection, with impacts on the reproduction and survival of individuals. The Comorian’s yam (Dioscorea comorensis) is one of the most threatened plant species of the Comoros archipelago. The species faces one of the highest rates of habitat loss worldwide (9.3 % per year) and is classified as Endangered in the IUCN red list. Despite the nutritional potential of this tuber, the Comorian’s yam cultivation remains neglected by local populations due probably to lack of knowledge on its nutritional importance and the factors driving its spatial distribution and development. In this study, we assessed the nutritional characteristics of Dioscorea comorensis and the drivers of spatial distribution and abundance to propose conservation measures and improve crop yields. To determine the nutritional characteristics, the Kjeldahl method, the Soxhlet method, and Atwater's specific calorific coefficients methods were applied for analyzing proteins, lipids, and caloric energy respectively. In addition, atomic absorption spectrometry was used to measure mineral particles. By combining species occurrences with ecological (habitat types), climatic (temperature, rainfall, etc.), and physicochemical (soil types and quality) variables, we assessed habitat suitability and spatial distribution of the species and the factors explaining the origin, persistence, distribution and competitive capacity of a species using a Species Distribution Modeling (SDM) method. The results showed that the species contains 83.37% carbohydrates, 6.37% protein, and 0.45% lipids. In 100 grams, the quantities of Calcium, Sodium, Zinc, Iron, Copper, Potassium, Phosphorus, Magnesium, and Manganese are respectively 422.70, 599.41, 223.11, 252.32, 332.20, 780.41, 444.17, 287.71 and 220.73 mg. Its PRAL index is negative (- 9.80 mEq/100 g), and its Ca/P (0.95) and Na/K (0.77) ratios are less than 1. This species provides an energy value of 357.46 Kcal per 100 g, thanks to its carbohydrates and minerals and is distinguished from others by its high protein content, offering benefits for cardiovascular health. According to our SDM, the species has a very limited distribution, restricted to forests with higher biomass, humidity, and clay. Our findings highlight how distribution patterns are related to ecological and environmental factors. They also emphasize how the Comoros yam is beneficial in terms of nutritional quality. Our results represent a basic knowledge that will help scientists and decision-makers to develop conservation strategies and to improve crop yields.

Keywords: Dioscorea comorensis, nutritional characteristics, species distribution modeling, conservation strategies, crop yields improvement

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Authors: Taro Komori, Toshiki Gushi, Akihito Anzai, Taku Hirose, Kaoru Toko, Shinji Isogami, Takashi Suemasu

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Ferrimagnetic antiperovskite Mn₄₋ₓNiₓN thin film exhibits both small saturation magnetization and rather large perpendicular magnetic anisotropy (PMA) when x is small. Both of them are suitable features for application to current induced domain wall motion devices using spin transfer torque (STT). In this work, we successfully grew antiperovskite 30-nm-thick Mn₄₋ₓNiₓN epitaxial thin films on MgO(001) and STO(001) substrates by MBE in order to investigate their crystalline qualities and magnetic and magneto-transport properties. Crystalline qualities were investigated by X-ray diffraction (XRD). The magnetic properties were measured by vibrating sample magnetometer (VSM) at room temperature. Anomalous Hall effect was measured by physical properties measurement system. Both measurements were performed at room temperature. Temperature dependence of magnetization was measured by VSM-Superconducting quantum interference device. XRD patterns indicate epitaxial growth of Mn₄₋ₓNiₓN thin films on both substrates, ones on STO(001) especially have higher c-axis orientation thanks to greater lattice matching. According to VSM measurement, PMA was observed in Mn₄₋ₓNiₓN on MgO(001) when x ≤ 0.25 and on STO(001) when x ≤ 0.5, and MS decreased drastically with x. For example, MS of Mn₃.₉Ni₀.₁N on STO(001) was 47.4 emu/cm³. From the anomalous Hall resistivity (ρAH) of Mn₄₋ₓNiₓN thin films on STO(001) with the magnetic field perpendicular to the plane, we found out Mr/MS was about 1 when x ≤ 0.25, which suggests large magnetic domains in samples and suitable features for DW motion device application. In contrast, such square curves were not observed for Mn₄₋ₓNiₓN on MgO(001), which we attribute to difference in lattice matching. Furthermore, it’s notable that although the sign of ρAH was negative when x = 0 and 0.1, it reversed positive when x = 0.25 and 0.5. The similar reversal occurred for temperature dependence of magnetization. The magnetization of Mn₄₋ₓNiₓN on STO(001) increases with decreasing temperature when x = 0 and 0.1, while it decreases when x = 0.25. We considered that these reversals were caused by magnetic compensation which occurred in Mn₄₋ₓNiₓN between x = 0.1 and 0.25. We expect Mn atoms of Mn₄₋ₓNiₓN crystal have larger magnetic moments than Ni atoms do. The temperature dependence stated above can be explained if we assume that Ni atoms preferentially occupy the corner sites, and their magnetic moments have different temperature dependence from Mn atoms at the face-centered sites. At the compensation point, Mn₄₋ₓNiₓN is expected to show very efficient STT and ultrafast DW motion with small current density. What’s more, if angular momentum compensation is found, the efficiency will be best optimized. In order to prove the magnetic compensation, X-ray magnetic circular dichroism will be performed. Energy dispersive X-ray spectrometry is a candidate method to analyze the accurate composition ratio of samples.

Keywords: compensation, ferrimagnetism, Mn₄N, PMA

Procedia PDF Downloads 131

Authors: Pantea Salehizadeh, Martin P. Bucknall, Robert Driscoll, Jayashree Arcot, George Srzednicki

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Banana is one of the most important crops produced in large quantities in tropical and sub-tropical countries. Of the total plant material grown, approximately 40% is considered waste and left in the field to decay. This practice allows fungal diseases such as Sigatoka Leaf Spot to develop, limiting plant growth and spreading spores in the air that can cause respiratory problems in the surrounding population. The pseudostem is considered a waste residue of production (60 to 80 tonnes/ha/year), although it is a good source of dietary fiber and volatile organic compounds (VOC’s). Strategies to process banana pseudostem into palatable, nutritious and marketable food materials could provide significant social and economic benefits. Extraction of VOC’s with desirable odor from dried and fresh pseudostem could improve the smell of products from the confectionary and bakery industries. Incorporation of banana pseudostem flour into bakery products could provide cost savings and improve nutritional value. The aim of this study was to determine the effects of drying methods and different banana species on the profile of volatile aroma compounds in dried banana pseudostem. The banana species analyzed were Musa acuminata and Musa balbisiana. Fresh banana pseudostem samples were processed by either freeze-drying (FD) or heat pump drying (HPD). The extraction of VOC’s was performed at ambient temperature using vacuum distillation and the resulting, mostly aqueous, distillates were analyzed using headspace solid phase microextraction (SPME) gas chromatography – mass spectrometry (GC-MS). Optimal SPME adsorption conditions were 50 °C for 60 min using a Supelco 65 μm PDMS/DVB Stableflex fiber1. Compounds were identified by comparison of their electron impact mass spectra with those from the Wiley 9 / NIST 2011 combined mass spectral library. The results showed that the two species have notably different VOC profiles. Both species contained VOC’s that have been established in literature to have pleasant appetizing aromas. These included l-Menthone, D-Limonene, trans-linlool oxide, 1-Nonanol, CIS 6 Nonen-1ol, 2,6 Nonadien-1-ol, Benzenemethanol, 4-methyl, 1-Butanol, 3-methyl, hexanal, 1-Propanol, 2-methyl- acid، 2-Methyl-2-butanol. Results show banana pseudostem VOC’s are better preserved by FD than by HPD. This study is still in progress and should lead to the optimization of processing techniques that would promote the utilization of banana pseudostem in the food industry.

Keywords: heat pump drying, freeze drying, SPME, vacuum distillation, VOC analysis

Procedia PDF Downloads 325

Authors: E. Nemes-Nagy, E. Fogarasi, M. Croitoru, A. Nyárádi, K. Komlódi, S. Pál, A. Kovács, O. Kopácsy, R. Tripon, Z. Fazakas, C. Uzun, Z. Simon-Szabó, V. Balogh-Sămărghițan, E. Ernő Nagy, M. Szabó, M. Tilinca

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Intense oxidative stress, increased glycated hemoglobin and mineral imbalance represent risk factors for complications in diabetic patients. Cardiovascular complications are most common in these patients, including nephropathy. This study was conducted in 2015 at the Procardia Laboratory in Tîrgu Mureș, Romania on 40 type 2 diabetic adults. Routine biochemical tests were performed on the Konleab 20XTi analyzer (serum glucose, total cholesterol, LDL and HDL cholesterol, triglyceride, creatinine, urea). We also measured serum uric acid, magnesium and calcium concentration by photometric procedures, potassium, sodium and chloride by ion selective electrode, and chromium by atomic absorption spectrometry in a group of patients. Glycated hemoglobin (HbA1c) dosage was made by reflectometry. Urine analysis was performed using the HandUReader equipment. The level of oxidative stress was measured by serum malondialdehyde dosage using the thiobarbituric acid reactive substances method. MDRD (Modification of Diet in Renal Disease) formula was applied for calculation of creatinine-derived glomerular filtration rate. GraphPad InStat software was used for statistical analysis of the data. The diabetic subject included in the study presented high MDA concentrations, showing intense oxidative stress. Calcium was deficient in 5% of the patients, chromium deficiency was present in 28%. The atherogenic cholesterol fraction was elevated in 13% of the patients. Positive correlation was found between creatinine and MDRD-creatinine values (p<0.0001), 68% of the patients presented increased creatinine values. The majority of the diabetic patients had good control of their diabetes, having optimal HbA1c values, 35% of them presented fasting serum glucose over 120 mg/dl and 18% had glucosuria. Intense oxidative stress and mineral deficiencies can increase the risk of cardiovascular complications in diabetic patients in spite of their good metabolic balance. More than two third of the patients present biochemical signs of nephropathy, cystatin C dosage and microalbuminuria could reveal better the kidney disorder, but glomerular filtration rate calculation formulas are also useful for evaluation of renal function.

Keywords: cardiovascular risk, homocysteine, malondialdehyde, metformin, minerals, type 2 diabetes, vitamin B12

Procedia PDF Downloads 314

Authors: Benoit Atge, Alice Dhersin, Oscar Da Silva Cacao, Beatrice Martinez, Dominique Ducint, Catherine Verdun-Esquer, Isabelle Baldi, Mathieu Molimard, Antoine Villa, Mireille Canal-Raffin

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Introduction: Healthcare workers' exposure to antineoplastic drugs (AD) is a burning issue for occupational medicine practitioners. Biological monitoring of occupational exposure (BMOE) is an essential tool for assessing AD contamination of healthcare workers. In addition to BMOE, surface sampling is a useful tool in order to understand how workers get contaminated, to identify sources of environmental contamination, to verify the effectiveness of surface decontamination way and to ensure monitoring of these surfaces. The objective of this work was to develop a complete tool including a kit for surface sampling and a quantification analytical method for AD traces detection. The development was realized with the three following criteria: the kit capacity to sample in every professional environment (healthcare services, veterinaries, etc.), the detection of very low AD traces with a validated analytical method and the easiness of the sampling kit use regardless of the person in charge of sampling. Material and method: AD mostly used in term of quantity and frequency have been identified by an analysis of the literature and consumptions of different hospitals, veterinary services, and home care settings. The kind of adsorbent device, surface moistening solution and mix of solvents for the extraction of AD from the adsorbent device have been tested for a maximal yield. The AD quantification was achieved by an ultra high-performance liquid chromatography method coupled with tandem mass spectrometry (UHPLC-MS/MS). Results: With their high frequencies of use and their good reflect of the diverse activities through healthcare, 15 AD (cyclophosphamide, ifosfamide, doxorubicin, daunorubicin, epirubicin, 5-FU, dacarbazin, etoposide, pemetrexed, vincristine, cytarabine, methothrexate, paclitaxel, gemcitabine, mitomycin C) were selected. The analytical method was optimized and adapted to obtain high sensitivity with very low limits of quantification (25 to 5000ng/mL), equivalent or lowest that those previously published (for 13/15 AD). The sampling kit is easy to use, provided with a didactic support (online video and protocol paper). It showed its effectiveness without inter-individual variation (n=5/person; n= 5 persons; p=0,85; ANOVA) regardless of the person in charge of sampling. Conclusion: This validated tool (sampling kit + analytical method) is very sensitive, easy to use and very didactic in order to control the chemical risk brought by AD. Moreover, BMOE permits a focal prevention. Used in routine, this tool is available for every intervention of occupational health.

Keywords: surface contamination, sampling kit, analytical method, sensitivity

Procedia PDF Downloads 127

Authors: Naresh Kumar, Radhika Sharma, A. K. Singh

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Granites from Khanak and Devsar areas, a part of Malani Igneous Suite (MIS) were investigated for their geochemical characteristics to understand the petrogenetic aspect of the research area. Neoproterozoic rocks of MIS are well exposed in Jhunjhunu, Jodhpur, Pali, Barmer, Jalor, Jaisalmer districts of Rajasthan and Bhiwani district of Haryana and also occur at Kirana hills of Pakistan. The MIS predominantly consists of acidic volcanic with acidic plutonic (granite of various types), mafic volcanic, mafic intrusive and minor amount of pyroclasts. Based on the field and petrographical studies, 28 samples were selected and analyzed for geochemical analysis of major, trace and rare earth elements at the Wadia Institute of Himalayan Geology, Dehradun by X-Ray Fluorescence Spectrometer (XRF) and ICP-MS (Inductively Coupled Plasma- Mass Spectrometry). Granites from the studied areas are categorized as grey, green and pink. Khanak granites consist of quartz, k-feldspar, plagioclase, and biotite as essential minerals and hematite, zircon, annite, monazite & rutile as accessory minerals. In Devsar granites, plagioclase is replaced by perthite and occurs as dominantly. Geochemically, granites from Khanak and Devsar areas exhibit typical A-type granites characteristics with their enrichment in SiO2, Na2O+K2O, Fe/Mg, Rb, Zr, Y, Th, U, REE (except Eu) and significant depletion in MgO, CaO, Sr, P, Ti, Ni, Cr, V and Eu suggested about A-type affinities in Northwestern Peninsular India. The amount of heat production (HP) in green and grey granites of Devsar area varies upto 9.68 & 11.70 μWm-3 and total heat generation unit (HGU) i.e. 23.04 & 27.86 respectively. Pink granites of Khanak area display a higher enrichment of HP (16.53 μWm-3) and HGU (39.37) than the granites from Devsar area. Overall, they have much higher values of HP and HGU than the average value of continental crust (3.8 HGU), which imply a possible linear relationship among the surface heat flow and crustal heat generation in the rocks of MIS. Chondrite-normalized REE patterns show enriched LREE, moderate to strong negative Eu anomalies and more or less flat heavy REE. In primitive mantle-normalized multi-element variation diagrams, the granites show pronounced depletions in the high-field-strength elements (HFSE) Nb, Zr, Sr, P, and Ti. Geochemical characteristics (major, trace and REE) along with the use of various discrimination schemes revealed their probable correspondence to magma derived from the crustal origin by a different degree of partial melting.

Keywords: A-type granite, neoproterozoic, Malani igneous suite, Khanak, Devsar

Procedia PDF Downloads 269

Authors: Dalita G. S. M. Cavalcante, Elton A. P. dos Reis, Andressa S. Gomes, Caroline S. Danna, Leandra Ernest Kerche-Silva, Eidi Yoshihara, Aldo E. Job

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In order to minimize environmental impacts, a composite was developed from mixture of leather shavings (LE) with natural rubber (NR), which patent is already deposited. The new material created can be used in applications such as floors e heels for shoes. Besides these applications, the aim is to use this new material for the production of products for the textile industry, such as boots, gloves and bags. But the question arises, as to biocompatibility of this new material. This is justified because the structure of the leather shavings has chrome. The trivalent chromium is usually not toxic, but the hexavalent chromium can be highly toxic and genotoxic for living beings, causing damage to the DNA molecule and contributing to the formation of cancer. Based on this, the objective of this study is evaluate the possible genotoxic effects of the new composite, using as system - test two cell lines (MRC-5 and CHO-K1) by comet assay. For this, the production of the composite was performed in three proportions: for every 100 grams of NR was added 40 (E40), 50 (E50) or 60 (E60) grams of LE. The latex was collected from the rubber tree (Hevea brasiliensis). For vulcanization of the NR, activators and accelerators were used. The two cell lines were exposed to the new composite in its three proportions using elution method, that is, cells exposed to liquid extracts obtained from the composite for 24 hours. For obtaining the liquid extract, each sample of the composite was crushed into pieces and mixed with an extraction solution. The quantification of total chromium and hexavalent chromium in the extracts were performed by Optical Emission Spectrometry by Inductively Coupled Plasma (ICP-OES). The levels of DNA damage in cells exposed to both extracts were monitored by alkaline version of the comet assay. The results of the quantification of metals in ICP-OES indicated the presence of total chromium in different extracts, but were not detected presence of hexavalent chromium in any extract. Through the comet assay were not found DNA damage of the CHO-K1 cells exposed to both extracts. As for MRC-5, was found a significant increase in DNA damage in cells exposed to E50 and E60. Based on the above data, it can be asserted that the extracts obtained from the composite were highly genotoxic for MRC-5 cells. These biological responses do not appear to be related to chromium metal, since there was a predominance of trivalent chromium in the extracts, indicating that during the production process of the new composite, there was no formation of hexavalent chromium. In conclusion it can infer that the leather shavings containing chromium can be reused, thereby reducing the environmental impacts of this waste. Already on the composite indicates to its incorporation in applications that do not aim at direct contact with the human skin, and it is suggested the chain of composite production be studied, in an attempt to make it biocompatible so that it may be safely used by the textile industry.

Keywords: cell line, chrome, genotoxicity, leather, natural rubber

Procedia PDF Downloads 192

Authors: Nor Azian Binti Aziz, Muhammad Afiq Bin Tambichik, Zamri Bin Hashim

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The rapid development of the construction industry has contributed to increased construction waste, with concrete waste being among the most abundant. This waste is generated from ready-mix batching plants after the concrete cube testing process is completed and disposed of in landfills, leading to increased solid waste management costs. This study aims to evaluate the engineering characteristics of foamed concrete with waste mixtures construction and agricultural waste to determine the usability of recycled materials in the construction of non-load-bearing walls. This study involves the collection of construction wastes, such as recycled aggregates (RCA) obtained from the remains of finished concrete cubes, which are then tested in the laboratory. Additionally, agricultural waste, such as rice husk ash, is mixed into foamed concrete interlock blocks to enhance their strength. The optimal density of foamed concrete for this study was determined by mixing mortar and foam-backed agents to achieve the minimum targeted compressive strength required for non-load-bearing walls. The tests conducted in this study involved two phases. In Phase 1, elemental analysis using an X-ray fluorescence spectrometer (XRF) was conducted on the materials used in the production of interlock blocks such as sand, recycled aggregate/recycled concrete aggregate (RCA), and husk ash paddy/rice husk ash (RHA), Phase 2 involved physical and thermal tests, such as compressive strength test, heat conductivity test, and fire resistance test, on foamed concrete mixtures. The results showed that foamed concrete can produce lightweight interlock blocks. X-ray fluorescence spectrometry plays a crucial role in the characterization, quality control, and optimization of foamed concrete mixes containing construction and agriculture waste. The unique composition mixer of foamed concrete and the resulting chemical and physical properties, as well as the nature of replacement (either as cement or fine aggregate replacement), the waste contributes differently to the performance of foamed concrete. Interlocking blocks made from foamed concrete can be advantageous due to their reduced weight, which makes them easier to handle and transport compared to traditional concrete blocks. Additionally, foamed concrete typically offers good thermal and acoustic insulation properties, making it suitable for a variety of building projects. Using foamed concrete to produce lightweight interlock blocks could contribute to more efficient and sustainable construction practices. Additionally, RCA derived from concrete cube waste can serve as a substitute for sand in producing lightweight interlock blocks.

Keywords: construction waste, recycled aggregates (RCA), sustainable concrete, structure material

Procedia PDF Downloads 50

Authors: Atchara Sankom, Warapa Mahakarnchanakul, Ronnarit Rittiron, Tanaboon Sajjaanantakul, Thammasak Thongket

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Vegetables are frequently contaminated with pesticides residues resulting in the most food safety concern among agricultural products. The objective of this work was to develop a method to detect the organophosphate (OP) pesticides residues in vegetables using Near Infrared (NIR) spectroscopy technique. Low concentration (ppm) of OP pesticides in vegetables were investigated. The experiment was divided into 2 sections. In the first section, Chinese kale spiked with different concentrations of chlorpyrifos pesticide residues (0.5-100 ppm) was chosen as the sample model to demonstrate the appropriate conditions of sample preparation, both for a solution or solid sample. The spiked samples were extracted with acetone. The sample extracts were applied as solution samples, while the solid samples were prepared by the dry-extract system for infrared (DESIR) technique. The DESIR technique was performed by embedding the solution sample on filter paper (GF/A) and then drying. The NIR spectra were measured with the transflectance mode over wavenumber regions of 12,500-4000 cm⁻¹. The QuEChERS method followed by gas chromatography-mass spectrometry (GC-MS) was performed as the standard method. The results from the first section showed that the DESIR technique with NIR spectroscopy demonstrated good accurate calibration result with R² of 0.93 and RMSEP of 8.23 ppm. However, in the case of solution samples, the prediction regarding the NIR-PLSR (partial least squares regression) equation showed poor performance (R² = 0.16 and RMSEP = 23.70 ppm). In the second section, the DESIR technique coupled with NIR spectroscopy was applied to the detection of OP pesticides in vegetables. Vegetables (Chinese kale, cabbage and hot chili) were spiked with OP pesticides (chlorpyrifos ethion and profenofos) at different concentrations ranging from 0.5 to 100 ppm. Solid samples were prepared (based on the DESIR technique), then samples were scanned by NIR spectrophotometer at ambient temperature (25+2°C). The NIR spectra were measured as in the first section. The NIR- PLSR showed the best calibration equation for detecting low concentrations of chlorpyrifos residues in vegetables (Chinese kale, cabbage and hot chili) according to the prediction set of R2 and RMSEP of 0.85-0.93 and 8.23-11.20 ppm, respectively. For ethion residues, the best calibration equation of NIR-PLSR showed good indexes of R² and RMSEP of 0.88-0.94 and 7.68-11.20 ppm, respectively. As well as the results for profenofos pesticide, the NIR-PLSR also showed the best calibration equation for detecting the profenofos residues in vegetables according to the good index of R² and RMSEP of 0.88-0.97 and 5.25-11.00 ppm, respectively. Moreover, the calibration equation developed in this work could rapidly predict the concentrations of OP pesticides residues (0.5-100 ppm) in vegetables, and there was no significant difference between NIR-predicted values and actual values (data from GC-MS) at a confidence interval of 95%. In this work, the proposed method using NIR spectroscopy involving the DESIR technique has proved to be an efficient method for the screening detection of OP pesticides residues at low concentrations, and thus increases the food safety potential of vegetables for domestic and export markets.

Keywords: NIR spectroscopy, organophosphate pesticide, vegetable, food safety

Procedia PDF Downloads 146

Authors: Precious Ehiomogue, Ifechukwude Israel Ahuchaogu, Isiguzo Edwin Ahaneku

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Vermicompost is the product of the decomposition process using various species of worms, to create a mixture of decomposing vegetable or food waste, bedding materials, and vemicast. This process is called vermicomposting, while the rearing of worms for this purpose is called vermiculture. Several works have verified the adsorption of toxic metals using vermicompost but the application is still scarce for the retention of organic compounds. This research brings to knowledge the effectiveness of earthworm waste (vermicompost) for the remediation of crude oil contaminated soils. The remediation methods adopted in this study were two soil washing methods namely, batch and column process which represent laboratory and in-situ remediation. Characterization of the vermicompost and crude oil contaminated soil were performed before and after the soil washing using Fourier transform infrared (FTIR), scanning electron microscopy (SEM), X-ray fluorescence (XRF), X-ray diffraction (XRD) and Atomic adsorption spectrometry (AAS). The optimization of washing parameters, using response surface methodology (RSM) based on Box-Behnken Design was performed on the response from the laboratory experimental results. This study also investigated the application of machine learning models [Artificial neural network (ANN), Adaptive neuro fuzzy inference system (ANFIS). ANN and ANFIS were evaluated using the coefficient of determination (R²) and mean square error (MSE)]. Removal efficiency obtained from the Box-Behnken design experiment ranged from 29% to 98.9% for batch process remediation. Optimization of the experimental factors carried out using numerical optimization techniques by applying desirability function method of the response surface methodology (RSM) produce the highest removal efficiency of 98.9% at absorbent dosage of 34.53 grams, adsorbate concentration of 69.11 (g/ml), contact time of 25.96 (min), and pH value of 7.71, respectively. Removal efficiency obtained from the multilevel general factorial design experiment ranged from 56% to 92% for column process remediation. The coefficient of determination (R²) for ANN was (0.9974) and (0.9852) for batch and column process, respectively, showing the agreement between experimental and predicted results. For batch and column precess, respectively, the coefficient of determination (R²) for RSM was (0.9712) and (0.9614), which also demonstrates agreement between experimental and projected findings. For the batch and column processes, the ANFIS coefficient of determination was (0.7115) and (0.9978), respectively. It can be concluded that machine learning models can predict the removal of crude oil from polluted soil using vermicompost. Therefore, it is recommended to use machines learning models to predict the removal of crude oil from contaminated soil using vermicompost.

Keywords: ANFIS, ANN, crude-oil, contaminated soil, remediation and vermicompost

Procedia PDF Downloads 105

Authors: Luana Guerra, Silvio C. Sampaio, Vladimir Pavan Margarido, Ralpho R. Reis

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Brazil is the world's largest consumer of pesticides. The excessive use of these compounds has negative impacts on animal and human life, the environment, and food security. Bees, crucial for pollination, are exposed to pesticides during the collection of nectar and pollen, posing risks to their health and the food chain, including honey contamination. Aquatic sediments are also affected, impacting water quality and the microbiota. Therefore, the analysis of aquatic sediments and bee honey is essential to identify environmental contamination and monitor ecosystems. The aim of this study was to use samples of honey from honeybees (Apis mellifera) and aquatic sediment as bioindicators of environmental contamination by pesticides and their relationship with agricultural use in the surrounding areas. The sample collections of sediment and honey were carried out in two stages. The first stage was conducted in the Bituruna municipality region in the second half of the year 2022, and the second stage took place in the regions of Laranjeiras do Sul, Quedas do Iguaçu, and Nova Laranjeiras in the first half of the year 2023. In total, 10 collection points were selected, with 5 points in the first stage and 5 points in the second stage, where one sediment sample and one honey sample were collected for each point, totaling 20 samples. The honey and sediment samples were analyzed at the Laboratory of the Paraná Institute of Technology, with ten samples of honey and ten samples of sediment. The selected extraction method was QuEChERS, and the analysis of the components present in the sample was performed using liquid chromatography coupled with tandem mass spectrometry (LC-MS/MS). The pesticides Azoxystrobin, Epoxiconazole, Boscalid, Carbendazim, Haloxifope, Fomesafen, Fipronil, Chlorantraniliprole, Imidacloprid, and Bifenthrin were detected in the sediment samples from the study area in Laranjeiras do Sul, Paraná, with Carbendazim being the compound with the highest concentration (0.47 mg/kg). The honey samples obtained from the apiaries showed satisfactory results, as they did not show any detection or quantification of the analyzed pesticides, except for Point 9, which had the fungicide tebuconazole but with a concentration Keywords: contamination, water research, agrochemicals, beekeeping activity

Procedia PDF Downloads 32

Authors: Haley Gershon

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The transition from using fossil fuel-based building material to formulating eco-friendly and biobased building materials plays a key role in sustainable building. The growing demand on a global level for biobased materials in the building and construction industries heightens the importance of carbon-14 testing, an analytical method used to determine the percentage of biobased content that comprises a material’s ingredients. This presentation will focus on the use of carbon-14 analysis within the building materials sector. Carbon-14, also known as radiocarbon, is a weakly radioactive isotope present in all living organisms. Any fossil material older than 50,000 years will not contain any carbon-14 content. The radiocarbon method is thus used to determine the amount of carbon-14 content present in a given sample. Carbon-14 testing is performed according to ASTM D6866, a standard test method developed specifically for biobased content determination of material in solid, liquid, or gaseous form, which requires radiocarbon dating. Samples are combusted and converted into a solid graphite form and then pressed onto a metal disc and mounted onto a wheel of an accelerator mass spectrometer (AMS) machine for the analysis. The AMS instrument is used in order to count the amount of carbon-14 present. By submitting samples for carbon-14 analysis, manufacturers of building materials can confirm the biobased content of ingredients used. Biobased testing through carbon-14 analysis reports results as percent biobased content, indicating the percentage of ingredients coming from biomass sourced carbon versus fossil carbon. The analysis is performed according to standardized methods such as ASTM D6866, ISO 16620, and EN 16640. Products 100% sourced from plants, animals, or microbiological material are therefore 100% biobased, while products sourced only from fossil fuel material are 0% biobased. Any result in between 0% and 100% biobased indicates that there is a mixture of both biomass-derived and fossil fuel-derived sources. Furthermore, biobased testing for building materials allows manufacturers to submit eligible material for certification and eco-label programs such as the United States Department of Agriculture (USDA) BioPreferred Program. This program includes a voluntary labeling initiative for biobased products, in which companies may apply to receive and display the USDA Certified Biobased Product label, stating third-party verification and displaying a product’s percentage of biobased content. The USDA program includes a specific category for Building Materials. In order to qualify for the biobased certification under this product category, examples of product criteria that must be met include minimum 62% biobased content for wall coverings, minimum 25% biobased content for lumber, and a minimum 91% biobased content for floor coverings (non-carpet). As a result, consumers can easily identify plant-based products in the marketplace.

Keywords: carbon-14 testing, biobased, biobased content, radiocarbon dating, accelerator mass spectrometry, AMS, materials

Procedia PDF Downloads 156

Authors: Yasinta Ratna Esti Wulandari, Vivitri Dewi Prasasty, Adrianus Rio, Cindy Geniola

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Mulberry is a plant that widely cultivated around the world, mostly for silk industry. In recent years, the study showed that the mulberry leaves have an anti-diabetic effect which mostly comes from the compound known as 1-deoxynojirimycin (DNJ). DNJ is a very potent α-glucosidase inhibitor. It will decrease the degradation rate of carbohydrates in digestive tract, leading to slower glucose absorption and reducing the post-prandial glucose level significantly. The mulberry leaves also known as the best source of DNJ. Since then, the DNJ in mulberry leaves had received a considerable attention, because of the increased number of diabetic patients and the raise of people awareness to find a more natural cure for diabetic. The DNJ content in mulberry leaves varied depend on the mulberry species, leaf’s age, and the plant’s growth environment. Few of the mulberry varieties that were cultivated in Indonesiaare Morus alba var. kanva-2, M. alba var. multicaulis, M. bombycis var. lembang, and M. cathayana. The lack of data concerning phytochemicals contained in the Indonesian mulberry leaves are restraining their use in the medicinal field. The aim of this study is to fully utilize the use of mulberry leaves cultivated in Indonesia as a medicinal herb in local, national, or global community, by determining the DNJ and other phytochemical contents in them. This study used eight leaf samples which are the young leaves and mature leaves of both Morus alba var. kanva-2, M. alba var. multicaulis, M. bombycis var. lembang, and M. cathayana. The DNJ content was analyzed using reverse phase high performance liquid chromatography (HPLC). The stationary phase was silica C18 column and the mobile phase was acetonitrile:acetic acid 0.1% 1:1 with elution rate 1 mL/min. Prior to HPLC analysis the samples were derivatized with FMOC to ensure the DNJ detectable by VWD detector at 254 nm. Results showed that the DNJ content in samples are ranging from 2.90-0.07 mg DNJ/ g leaves, with the highest content found in M. cathayana mature leaves (2.90 ± 0.57 mg DNJ/g leaves). All of the mature leaf samples also found to contain higher amount of DNJ from their respective young leaf samples. The phytochemicals in leaf samples was tested using qualitative test. Result showed that all of the eight leaf samples contain alkaloids, phenolics, flavonoids, tannins, and terpenes. The presence of this phytochemicals contribute to the therapeutic effect of mulberry leaves. The pyrolysis-gas chromatography-mass spectrometry (Py-GC-MS) analysis was also performed to the eight samples to quantitatively determine their phytochemicals content. The pyrolysis temperature was set at 400 °C, with capillary column Phase Rtx-5MS 60 × 0.25 mm ID stationary phase and helium gas mobile phase. Few of the terpenes found are known to have anticancer and antimicrobial properties. From all the results, all of four samples of mulberry leaves which are cultivated in Indonesia contain DNJ and various phytochemicals like alkaloids, phenolics, flavonoids, tannins, and terpenes which are beneficial to our health.

Keywords: Morus, 1-deoxynojirimycin, HPLC, Py-GC-MS

Procedia PDF Downloads 323

Authors: Feiyu Yang, Chunfang Ni, Rong Wang, Yun Zou, Wenbin Liu, Chenggong Zhang, Fenjin Sun, Chun Wang

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Cocaine is the most frequently used illegal drug globally, with the global annual prevalence of cocaine used ranging from 0.3% to 0.4 % of the adult population aged 15–64 years. Growing consumption trend of abused cocaine and drug crimes are a great concern, therefore urine sample testing has become an important noninvasive sampling whereas cocaine and its metabolites (COCs) are usually present in high concentrations and relatively long detection windows. However, direct analysis of urine samples is not feasible because urine complex medium often causes low sensitivity and selectivity of the determination. On the other hand, presence of low doses of analytes in urine makes an extraction and pretreatment step important before determination. Especially, in gathered taking drug cases, the pretreatment step becomes more tedious and time-consuming. So developing a sensitive, rapid and high-throughput method for detection of COCs in human body is indispensable for law enforcement officers, treatment specialists and health officials. In this work, a new automated magnetic dispersive solid-phase extraction (MDSPE) sampling method followed by high performance liquid chromatography-mass spectrometry (HPLC-MS) was developed for quantitative enrichment of COCs from human urine, using prepared magnetic nanoparticles as absorbants. The nanoparticles were prepared by silanizing magnetic Fe3O4 nanoparticles and modifying them with divinyl benzene and vinyl pyrrolidone, which possesses the ability for specific adsorption of COCs. And this kind of magnetic particle facilitated the pretreatment steps by electromagnetically controlled extraction to achieve full automation. The proposed device significantly improved the sampling preparation efficiency with 32 samples in one batch within 40mins. Optimization of the preparation procedure for the magnetic nanoparticles was explored and the performances of magnetic nanoparticles were characterized by scanning electron microscopy, vibrating sample magnetometer and infrared spectra measurements. Several analytical experimental parameters were studied, including amount of particles, adsorption time, elution solvent, extraction and desorption kinetics, and the verification of the proposed method was accomplished. The limits of detection for the cocaine and cocaine metabolites were 0.09-1.1 ng·mL-1 with recoveries ranging from 75.1 to 105.7%. Compared to traditional sampling method, this method is time-saving and environmentally friendly. It was confirmed that the proposed automated method was a kind of highly effective way for the trace cocaine and cocaine metabolites analyses in human urine.

Keywords: automatic magnetic dispersive solid-phase extraction, cocaine detection, magnetic nanoparticles, urine sample testing

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Authors: Angel Villabona-Ortíz, Candelaria Tejada-Tovar, Andrea Viera-Devoz

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Wastewater treatment is an issue of vital importance in these times where the impacts of human activities are most evident, which have become essential tasks for the normal functioning of society. However, they put entire ecosystems at risk by time destroying the possibility of sustainable development. Various conventional technologies are used to remove pollutants from water. Agroindustrial waste is the product with the potential to be used as a renewable raw material for the production of energy and chemical products, and their use is beneficial since products with added value are generated from materials that were not used before. Considering the benefits that the use of residual biomass brings, this project proposes the use of agro-industrial residues from corn crops for the production of natural adsorbents whose purpose is aimed at the remediation of contaminated water bodies with large loads of nutrients. The adsorption capacity of two biomaterials obtained from the processing of corn stalks was evaluated by batch system tests. Biochar impregnated with sulfuric acid and thermally activated was synthesized. On the other hand, the cellulose was extracted from the corn stalks and chemically modified with cetyltrimethylammonium chloride in order to quaternize the surface of the adsorbent. The adsorbents obtained were characterized by thermogravimetric analysis (TGA), scanning electron microscopy (SEM), infrared spectrometry with Fourier Transform (FTIR), analysis by Brunauer, Emmett and Teller method (BET) and X-ray Diffraction analysis ( XRD), which showed favorable characteristics for the cellulose extraction process. Higher adsorption capacities of the nutrients were obtained with the use of biochar, with phosphate being the anion with the best removal percentages. The effect of the initial adsorbate concentration was evaluated, with which it was shown that the Freundlich isotherm better describes the adsorption process in most systems. The adsorbent-phosphate / nitrate systems fit better to the Pseudo Primer Order kinetic model, while the adsorbent-sulfate systems showed a better fit to the Pseudo second-order model, which indicates that there are both physical and chemical interactions in the process. Multicomponent adsorption tests revealed that phosphate anions have a higher affinity for both adsorbents. On the other hand, the thermodynamic parameters standard enthalpy (ΔH °) and standard entropy (ΔS °) with negative results indicate the exothermic nature of the process, whereas the ascending values of standard Gibbs free energy (ΔG °). The adsorption process of anions with biocarbon and modified cellulose is spontaneous and exothermic. The use of the evaluated biomateriles is recommended for the treatment of industrial effluents contaminated with sulfate, nitrate and phosphate anions.

Keywords: adsorption, biochar, modified cellulose, corn stalks

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Authors: Malory Jonata

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Chlordecone (CLD) is an organochlorine pesticide used between 1971 and 1993 in both Guadeloupe and Martinique for the control of banana black weevil. The bishomocubane structure which characterizes this chemical compound led to high stability in organic matter and high persistence in the environment. Recently, researchers found that CLD can be degraded by isolated bacteria consortiums and, particularly, by bacteria such as Citrobacter sp 86 and Delsulfovibrio sp 86. Actually, six transformation product families of CLD are known. Moreover, the latest discovery showed that CLD was disappearing faster than first predicted in highly contaminated soil in Guadeloupe. However, the toxicity of transformation products is still unknown, and knowledge has to be deepened on the degradation ways and chemical characteristics of chlordecone and its transformation products. Microbial fuel cells (MFC) are electrochemical systems that can convert organic matter into electricity thanks to electroactive bacteria. These bacteria can exchange electrons through their membranes to solid surfaces or molecules. MFC have proven their efficiency as bioremediation systems in water and soils. They are already used for the bioremediation of several organochlorine compounds such as perchlorate, trichlorophenol or hexachlorobenzene. In this study, a three-electrodes system, inspired by MFC, is used to try to degrade chlordecone using bacteria from a mangrove swamp in Martinique. As we know, some mangrove bacteria are electroactive. Furthermore, the CLD rate seems to decline in mangrove swamp sediments. This study aims to prove that electroactive bacteria from a mangrove swamp in Martinique can degrade CLD thanks to a three-electrodes bioelectrochemical system. To achieve this goal, the tree-electrodes assembly has been connected to a potentiostat. The substrate used is mangrove water and sediments sampled in the mangrove swamp of La Trinité, a coastal city in Martinique, where CLD contamination has already been studied. Electroactive biofilms are formed by imposing a potential relative to Saturated Calomel Electrode using chronoamperometry. Moreover, their comportment has been studied by using cyclic voltametry. Biofilms have been studied under different imposed potentials, several conditions of the substrate and with or without CLD. In order to quantify the evolution of CLD rates in the substrate’s system, gas chromatography coupled with mass spectrometry (GC-MS) was performed on pre-treated samples of water and sediments after short, medium and long-term contact with the electroactive biofilms. Results showed that between -0,8V and -0,2V, the three-electrodes system was able to reduce the chemical in the substrate solution. The first GC-MS analysis result of samples spiked with CLD seems to reveal decreased CLD concentration over time. In conclusion, the designed bioelectrochemical system can provide the necessary conditions for chlordecone degradation. However, it is necessary to improve three-electrodes control settings in order to increase degradation rates. The biological pathways are yet to enlighten by biologicals analysis of electroactive biofilms formed in this system. Moreover, the electrochemical study of mangrove substrate gives new informations on the potential use of this substrate for bioremediation. But further studies are needed to a better understanding of the electrochemical potential of this environment.

Keywords: bioelectrochemistry, bioremediation, chlordecone, mangrove swamp

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Authors: Prabhat Kashyap, Krishan Kumar

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Delhi, the capital of India, is one of the most populated and polluted city among the world. In terms of air quality, Delhi’s air is degrading day by day & becomes worst of any major city in the world. The role of biogenic volatile organic compounds (BVOCs) is not much studied in cities like Delhi as a culprit for degraded air quality. They not only play a critical role in rural areas but also determine the atmospheric chemistry of urban areas as well. Particularly, Isoprene (2-methyl 1,3-butadiene, C5H8) is the single largest emitted compound among other BVOCs globally, that influence the tropospheric ozone chemistry in urban environment as the ozone forming potential of isoprene is very high. It is mainly emitted by vegetation & a small but significant portion is also released by vehicular exhaust of petrol operated vehicles. This study investigates the spatial and temporal variations of quantitative measurements of isoprene emissions along with different traffic tracers in 2 different seasons (post-monsoon & winter) at four different locations of Delhi. For the quantification of anthropogenic and biogenic isoprene, two sites from traffic intersections (Punjabi Bagh & CRRI) and two sites from vegetative locations (JNU & Yamuna Biodiversity Park) were selected in the vicinity of isoprene emitting tree species like Ficus religiosa, Dalbergia sissoo, Eucalyptus species etc. The concentrations of traffic tracers like benzene, toluene were also determined & their robust ratios with isoprene were used to differentiate anthropogenic isoprene with biogenic portion at each site. The ozone forming potential (OFP) of all selected species along with isoprene was also estimated. For collection of intra-day samples (3 times a day) in each season, a pre-conditioned fenceline monitoring (FLM) carbopack X thermal desorption tubes were used and further analysis was done with Gas chromatography attached with mass spectrometry (GC-MS). The results of the study proposed that the ambient air isoprene is always higher in post-monsoon season as compared to winter season at all the sites because of high temperature & intense sunlight. The maximum isoprene emission flux was always observed during afternoon hours in both seasons at all sites. The maximum isoprene concentration was found to be 13.95 ppbv at Biodiversity Park during afternoon time in post monsoon season while the lower concentration was observed as low as 0.07 ppbv at the same location during morning hours in winter season. OFP of isoprene at vegetation sites is very high during post-monsoon because of high concentrations. However, OFP for other traffic tracers were high during winter seasons & at traffic locations. Furthermore, high correlation between isoprene emissions with traffic volume at traffic sites revealed that a noteworthy share of its emission also originates from road traffic.

Keywords: biogenic VOCs, isoprene emission, anthropogenic isoprene, urban vegetation

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Authors: Tomasz Borowski, Dawid Sołoducha, Agata Markowska-Szczupak, Aneta Wesołowska, Marian Kordas, Rafał Rakoczy

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Essential oils (EOs) are fragrant volatile oils obtained from plants. These are used for cooking (for flavor and aroma), cleaning, beauty (e.g., rosemary essential oil is used to promote hair growth), health (e.g. thyme essential oil cures arthritis, normalizes blood pressure, reduces stress on the heart, cures chest infection and cough) and in the food industry as preservatives and antioxidants. Rosemary and thyme essential oils are considered the most eminent herbs based on their history and medicinal properties. They possess a wide range of activity against different types of bacteria and fungi compared with the other oils in both in vitro and in vivo studies. However, traditional uses of EOs are limited due to rosemary and thyme oils in high concentrations can be toxic. In light of the accessible data, the following hypothesis was put forward: Low frequency rotating magnetic field (RMF) increases the antimicrobial potential of EOs. The aim of this work was to investigate the antimicrobial activity of commercial Salvia Rosmarinus L. and Thymus vulgaris L. essential oil from Polish company Avicenna-Oil under Rotating Magnetic Field (RMF) at f = 25 Hz. The self-constructed reactor (MAP) was applied for this study. The chemical composition of oils was determined by gas chromatography coupled with mass spectrometry (GC-MS). Model bacteria Escherichia coli K12 (ATCC 25922) was used. Minimum inhibitory concentrations (MIC) against E. coli were determined for the essential oils. Tested oils in very small concentrations were prepared (from 1 to 3 drops of essential oils per 3 mL working suspensions). From the results of disc diffusion assay and MIC tests, it can be concluded that thyme oil had the highest antibacterial activity against E. coli. Moreover, the study indicates the exposition to the RMF, as compared to the unexposed controls causing an increase in the efficacy of antibacterial properties of tested oils. The extended radiation exposure to RMF at the frequency f= 25 Hz beyond 160 minutes resulted in a significant increase in antibacterial potential against E. coli. Bacteria were killed within 40 minutes in thyme oil in lower tested concentration (1 drop of essential oils per 3 mL working suspension). Rapid decrease (>3 log) of bacteria number was observed with rosemary oil within 100 minutes (in concentration 3 drops of essential oils per 3 mL working suspension). Thus, a method for improving the antimicrobial performance of essential oil in low concentrations was developed. However, it still remains to be investigated how bacteria get killed by the EOs treated by an electromagnetic field. The possible mechanisms relies on alteration in the permeability of ionic channels in ionic channels in the bacterial cell walls that transport in the cells was proposed. For further studies, it is proposed to examine other types of essential oils and other antibiotic-resistant bacteria (ARB), which are causing a serious concern throughout the world.

Keywords: rotating magnetic field, rosemary, thyme, essential oils, Escherichia coli

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Authors: Simran Baweja, Bhavika Kalal, Surajit Maity

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Photoinduced tautomerization reactions have been the centre of attention among the scientific community over the past several decades because of their significance in various biological systems. 7-azaindole (7AI) is considered a model system for DNA base pairing and to understand the role of such tautomerization reactions in mutations. To the best of our knowledge, extensive studies have been carried out on 7-azaindole and its solvent clusters exhibiting proton/ hydrogen transfer in both solution as well as gas phases. Derivatives of the above molecule, like 2,7- and 2,6-diazaindoles are proposed to have even better photophysical properties due to the presence of -aza group on the 2nd position. However, there are studies in the solution phase that suggest the relevance of these molecules, but there are no experimental studies reported in the gas phase yet. In our current investigation, we present the first gas phase spectroscopic data of 2,7-diazaindole (2,7-DAI) and its solvent cluster (2,7-DAI-H2O). In this, we have employed state-of-the-art laser spectroscopic methods such as fluorescence excitation (LIF), dispersed fluorescence (DF), resonant two-photon ionization-time of flight mass spectrometry (2C-R2PI), photoionization efficiency spectroscopy (PIE), IR-UV double resonance spectroscopy, i.e., fluorescence-dip infrared spectroscopy (FDIR) and resonant ion-dip infrared spectroscopy (IDIR) to understand the electronic structure of the molecule. The origin band corresponding to the S1 ← S0 transition of the bare 2,7-DAI is found to be positioned at 33910 cm-1, whereas the origin band corresponding to S1 ← S0 transition of the 2,7-DAI-H2O is positioned at 33074 cm-1. The red-shifted transition in the case of solvent cluster suggests the enhanced feasibility of excited state hydrogen/ proton transfer. The ionization potential for the 2,7-DAI molecule is found to be 8.92 eV which is significantly higher than the previously reported 7AI (8.11 eV) molecule, making it a comparatively complex molecule to study. The ionization potential is reduced by 0.14 eV in the case of 2,7-DAI-H2O (8.78 eV) cluster compared to that of 2,7-DAI. Moreover, on comparison with the available literature values of 7AI, we found the origin band of 2,7-DAI and 2,7-DAI-H2O to be red-shifted by -729 and -280 cm-1 respectively. The ground and excited state N-H stretching frequencies of the 27DAI molecule were determined using fluorescence-dip infrared spectra (FDIR) and resonant ion dip infrared spectroscopy (IDIR), obtained at 3523 and 3467 cm-1, respectively. The lower value of vNH in the electronically excited state of 27DAI implies the higher acidity of the group compared to the ground state. Moreover, we have done extensive computational analysis, which suggests that the energy barrier in the excited state reduces significantly as we increase the number of catalytic solvent molecules (S= H2O, NH3) as well as the polarity of solvent molecules. We found that the ammonia molecule is a better candidate for hydrogen transfer compared to water because of its higher gas-phase basicity. Further studies are underway to understand the excited state dynamics and photochemistry of such N-rich chromophores.

Keywords: excited state hydrogen transfer, supersonic expansion, gas phase spectroscopy, IR-UV double resonance spectroscopy, laser induced fluorescence, photoionization efficiency spectroscopy

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