Elemental profiling of agricultural soil in Hoshiarpur utilizing analytical techniques.

Our study aimed to assess the soil quality in Punjab's Hoshiarpur district through a meticulous analysis of nutrient and elemental composition. Using a variety of analytical techniques, including Neutron Activation Analysis (NAA), external Particle-induced Gamma-ray Emission (PIGE) an Ion beam analysis Technique, and energy-dispersive X-ray fluorescence (ED-XRF), we delved into soil characterization for 22 agricultural soil samples in the Punjab region. Within the NAA framework, utilizing the Pneumatic Carrier Facility and the self-serve facility at Dhruva reactor in Mumbai, a brief 1-min irradiation procedure identified pivotal elements-Na, Mg, V, Al, Mn, and K. Conversely, an extended neutron irradiation process of approximately 4 h within the self-serve facility enabled the estimation of nearly 12 elements, including Rare Earth Elements (REEs), Transition elements, and other significant elements. The external PIGE technique quantified low Z elements (Na, Mg, Al, and Si), contributing to our analytical arsenal. Rigorously validating both NAA and PIGE methodologies, we compared results meticulously against established geological standard reference materials-specifically USGS RGM-1 and USGS AGV-1.Instrumental in elemental analysis, ED-XRF spectroscopy fortified our investigative endeavors by quick assessment of ten crucial elements. The elemental analysis revealed notable accumulations of Mn and Zn in the soil, surpassing the suggested permissible limits, whereas Co, Cr, and Pb were found to be within the recommended thresholds set by WHO/UNEP. Beyond elemental profiling, our study extended to estimate the accumulation levels of various elements utilizing ecological risk factors such as Contamination Factor, Potential Ecological Risk Index, Pollution Load Index, and Geoaccumulation Factor. Our findings highlighted significant accumulation of REEs including La, Sm and Yb.. This evaluation sheds new light on the interplay between soil composition and environmental health, emphasizing the need for advanced accessible agricultural technologies to prevent and forecast contaminant discharge in arable soil. This commitment aligns with our broader goal of advancing sustainable practices in soil management.

Rapid and comprehensive quality evaluation of Huang-qin from different origins by FT-IR and NIR spectroscopy combined with chemometrics.

INTRODUCTION: Quality evaluation of Huang-qin is significant to ensure its clinical efficacy. OBJECTIVE: This study aims to establish an accurate, rapid and comprehensive Huang-qin quality evaluation method to overcome the time-consuming and laborious shortcomings of traditional herbal medicine quality assessment methods. METHODS: The contents of baicalin, baicalein and scutellarin in Huang-qin from five different origins were analyzed by FT-IR and NIR spectra combined with multivariate data technology. The quality of Huang-qin from different origins was evaluated by TOPSIS and consistency analysis based on the content of three active ingredients. The correlation between ecological factors and the accumulation of active ingredients was explored. RESULTS: Satisfactory prediction results of PLS models were obtained. Relatively, the model based on FT-IR combined with the PLS regression method has higher R2 and smaller RMSE than the NIR combined with the PLS method. TOPSIS and consistency analysis results showed that the quality of Huang-qin from different geographical origins was significantly different. The results showed that the quality of Huang-qin produced in Shanxi Province was the best among the five origins studied. The results also found that the quality of Huang-qin in different growing areas of the same origin was not completely consistent. The correlation study showed that altitude, sunshine duration and rainfall were the main factors that caused the quality difference of medicinal materials in different geographical origins. CONCLUSION: This study provides a reference for the rapid quantitative analysis of the active components of herbal medicine and the quality evaluation of them.

Spectral data fusion in nondestructive detection of food products: Strategies, recent applications, and future perspectives.

In recent years, the food industry has shown a growing interest in the development of rapid and nondestructive analytical methods. However, the utilization of a solitary nondestructive detection technique offers only a constrained extent of physical or chemical insights regarding the sample under examination. To overcome this limitation, the amalgamation of spectroscopy with data fusion strategies has emerged as a promising approach. This comprehensive review delves into the fundamental principles and merits of low-level, mid-level, and high-level data fusion strategies within the domain of food analysis. Various data fusion techniques encompassing spectra-to-spectra, spectra-to-machine vision, spectra-to-electronic nose, and spectra-to-nuclear magnetic resonance are summarized. Moreover, this review also provides an overview of the latest applications of spectral data fusion techniques (SDFTs) for classification, adulteration, quality evaluation, and contaminant detection within the purview of food safety analysis. It also addresses current challenges and future prospects associated with SDFTs in real-world applications. Despite the extant technical intricacy, the ongoing evolution of online data fusion platforms and the emergence of smartphone-based multi-sensor fusion detection technology augur well for the pragmatic realization of SDFTs, endowing them with formidable capabilities for both qualitative and quantitative analysis in the realm of food analysis.

Real-time and accurate calibration detection of gout stones based on terahertz and Raman spectroscopy.

Gout is a metabolic disease that can result in the formation of gout stones. It is essential to promptly identify and confirm the type of gout stone to alleviate pain and inflammation in patients and prevent complications associated with gout stones. Traditional detection methods, such as X-ray, ultrasound, CT scanning, and blood uric acid measurement, have limitations in early diagnosis. Therefore, this article aims to explore the use of micro Raman spectroscopy, Fourier transform infrared spectroscopy, and Terahertz time-domain spectroscopy systems to detect gout stone samples. Through comparative analysis, Terahertz technology and Raman spectroscopy have been found to provide chemical composition and molecular structure information of different wavebands of samples. By combining these two technologies, faster and more comprehensive analysis and characterization of samples can be achieved. In the future, handheld portable integrated testing instruments will be developed to improve the efficiency and accuracy of testing. Furthermore, this article proposes establishing a spectral database of gout stones and urinary stones by combining Raman spectroscopy and Terahertz spectroscopy. This database would provide accurate and comprehensive technical support for the rapid diagnosis of gout in clinical practice.

Exploring the combination characteristics of dissolved organic matter with erythromycin in a soil infiltration system.

Erythromycin (ERY), as a common macrolides antibiotic, is widely used for sterilisation and disinfection of humans or livestock whose migration and transformation in the surface water environment are significantly related to dissolved organic matter (DOM). The characteristics of DOM can be greatly influenced by the complexation between ERY with itself in soil infiltration system. Using spectroscopic techniques (excitation-emission matrices, parallel factor analysis, Fourier infrared spectroscopy, and synchronous fluorescence spectroscopies) to explore the complexation properties of each DOM component with ERY in the system. The binding order of ERY with DOM functional groups was determined by two-dimensional correlation spectroscopy combined with FTIR. The amide I band v(C = O) exhibited stronger binding affinity. After the treatment, the DOM fluorescence intensity sharply decreased and the ERY concentration declined by 88.36%. Thus, synchronous degradation may occur between them. The result of synchronous fluorescence spectroscopy integrated with two-dimensional correlation spectroscopy indicated that the complexation sequencing and ability of DOM with ERY can be changed by a soil infiltration system. There are more binding sites exhibited in DOM with ERY in effluent than influent. A protein-like component of DOM showed priority binding order and more stable binding with ERY and had the highest Log KM value of 3.61. These results demonstrated that the binding of DOM with ERY in a soil infiltration system could take out most fluorescent DOM, and reduce the concentration and risk of ERY in the surface water body.

Exploration of the inhibitory mechanisms of trans-polydatin/resveratrol on α-glucosidase by multi-spectroscopic analysis, in silico docking and molecular dynamics simulation.

Plant-derived phenolics as natural α-glucosidase (α-GLU) inhibitors have attached great attention in the treatment of type-II diabetes mellitus currently. In this study, trans-polydatin and its aglycone resveratrol were found to show a notable inhibitory activity on α-GLU in a mixed-type manner with IC50 values of 18.07 and 16.73 µg/mL, respectively, which were further stronger than anti-diabetic drug acrabose (IC50 = 179.86 µg/mL). Multi-spectroscopic analysis results indicated that polydatin/resveratrol bound to α-GLU with one affinity binding site which was mainly driven by hydrogen bonds and van der Waals forces, and this binding process resulted in conformational alteration of α-GLU. In silico docking study showed that polydatin/resveratrol can well interact with the surrounding amino acid residues in the active cavity of α-GLU. Molecular dynamics simulation further clarified the structure and characterization of α-GLU-polydatin/resveratrol complexes. This study might supply a theoretical basis for the designing of novel functional foods with polydatin/resveratrol.

Photophysical Properties of Linear, Net-structured and Branched Polybenzimidazoles.

Polybenzimidazoles with three different network structures are synthesized by condensation polymerization between the conventional monomer 3,3'-Diaminobenzidine and three different acid monomers. The synthesised polymer networks are characterized using several characterization techniques such as FT-IR, powder XRD, HR-SEM and TG-DTA analyses. The polybenzimidazoles are amorphous in nature with excellent thermal stability up to 450 ºC. The photophysical properties of polybenzimidazoles are studied using UV-visible absorption and Emission spectral techniques. Further, the excited state photoluminescence decay time measurement shows a functional group dependant decay behaviour. All the three polymers display narrow optical band gap energy and could be applied as a material for solar energy conversion and semiconductors.

Rapid detection and quality evaluation of Shuang-Huang-Lian injection by ATR-IR and NIR spectroscopy combined with chemometrics.

Quality evaluation and consistency evaluation of drugs are the keys to ensure the therapeutic effect and safety of drugs. In this study, attenuated total refraction infrared (ATR-IR) spectroscopy and near-infrared (NIR) spectroscopy combined with chemometrics were used for rapid detection and quality evaluation of active components of Shuang-Huang-Lian injection (SHLI), a traditional Chinese medicine preparation commonly used in China. Taking the chromatographic detection results as a reference, the partial least squares (PLS) model based on ATR-IR and NIR data was constructed by removing the bands with serious noise interference and low signal frequency band. The results showed that the PLS model achieved satisfactory results for the prediction of the three active components (chlorogenic acid, baicalin and phillyrin) in SHLI, indicating that the two spectral techniques combined with the PLS regression method could be successfully used for rapid quantitative analysis of the three active ingredients in SHLI. Relatively, the PLS model based on the ATR-IR spectrum has higher R2 and smaller RMSE than it based on the NIR spectrum. Furthermore, based on the rapid quantitative analysis of the three active ingredients in SHLI, the quality of 140 SHLI samples from seven manufacturers was evaluated by TOPSIS (technique for order preference by similarity to the ideal solution) analysis, and the consistency of different batches of SHLI products from the same manufacturer was evaluated. The results showed that there were differences in the quality of SHLI produced by different manufacturers, and the quality of different batches of SHLI produced by the same manufacturer was not completely consistent. In conclusion, ATR-IR and NIR spectroscopy combined with chemometrics can be used for accurate and rapid quantitative analysis and quality evaluation of SHLI. This study provides a good idea for the rapid quantitative analysis and quality evaluation of drugs or food based on spectroscopic technology and chemometrics.

Effects of electroporation on anticancer activity of 5-FU and newly synthesized zinc(II) complex in chemotherapy-resistance human brain tumor cells.

Zn(II) complex of Schiff base derived from the condensation of 4-aminopyrimidine-2(1H)-one with salicylaldehyde was prepared and characterized by various physico-chemical and spectral methods for structure determination. The cytotoxic activity of the Zn(II) complex was investigated in comparison with 5-fluorouracil (5-FU) against two different human brain tumor cell lines (T98G and U118), while primer human dermal fibroblast cells (HDF) was used as control for biocompatibility. Then, the effectiveness of electroporation (EP) on cytotoxic activities of these compounds has been examined. The cytotoxicities of the 5-FU and new Zn(II) complex, alone or in combination with electroporation, were determined by MTT assay. The Zn(II) complex showed good cytotoxicity against T98G and U118 brain tumor cell lines with IC50 = 282.47 and 297.91 µM respectively, while it was safe on HDF healthy cells with IC50 = 826.72 µM. The 5-FU exhibited less cytotoxicity compared to the Zn(II) complex against T98G (IC50 = 382.35 µM) and U118 (IC50 = 396.56 µM) tumor cell lines. The combined application of Zn (II) + EP decreased the IC50 value by 5.96-fold in T98G cells and 4.76-fold in U118 cells. EP showed a similar effect in its combined application with 5-FU, resulting in a decrease of the IC50 value of 4.22-fold in the T98G cells and 3.84-fold in the U118 cells. In a conclusion, the Zn(II) complex exhibited an anticancer potential against both brain tumor cell lines (T98G and U118) and EP greatly increased the cytotoxicity of Zn(II) complex and 5-FU on these chemotherapy-resistant cells.

Insights into the pollutant-removal performance and DOM characteristics of stormwater runoff during grassy-swales treatment.

The water purification performance of grassy swales for treating stormwater road runoff was evaluated using a simulated experimental device in two different seasons. The results showed that the removal rates for total suspended solids (TSS), chemical oxygen demand (COD), total nitrogen (TN), and total phosphorus (TP) reached 89.90%, 56.71%, 32.37%, and 19.67%, respectively, in summer, and 34.09%, 7.75%, 56.71%, and 13.33%, respectively, in winter, suggesting that grassy swales showed higher water purification performance in summer than in winter. Soil filtration in grassy swales also showed high removal rates of TSS, COD, TN and TP in summer (98.13%, 59.10%, 33.82%, and 24.59% respectively). The structure, composition and source of dissolved organic matter (DOM) were investigated using ultraviolet visible (UV-Vis) spectra and fluorescence spectra. The spectral parameters indicated a relatively high humification and aromaticity of DOM, and a relatively higher contribution of organic matter derived from microbial substances in summer than in winter. In addition, grassy-swale treatment showed a slight decrease in metal-ion concentrations at the surface, while the removal rates in the bottom samples were 38.42%, 40.59%, 33.81%, and 40.06% for Cu2+, Cd2+, Pb2+, and Zn2+, respectively. The results of 2D-COS suggested that grass swales treatment can change the binding sites and binding sequencing of DOM with heavy metals and further influence the metal speciation, mobility and biotoxicity.

The study on interactions between levofloxacin and model proteins by using multi-spectroscopic and molecular docking methods.

The interactions of levofloxacin (LEV) with lysozyme (LYZ), trypsin and bovine hemoglobin (BHb) were investigated, respectively, by using multi-spectral techniques and molecular docking in vitro. Fluorescence studies showed that LEV quenched LYZ/trypsin fluorescence in a combined quenching ways and BHb fluorescence in a static quenching with binding constants of .14, .51 and .20 × 105 L mol-1 at 298 K, respectively. The thermodynamic parameters demonstrated that hydrophobic forces, hydrogen bonds, and van der Waals forces played the major role in the binding process. The binding distances between LEV and the inner tryptophan residues of LYZ, trypsin, and BHb were calculated to be 4.04, 3.38, and 4.52 nm, respectively. Furthermore, the results of circular dichroism spectra (CD), UV-vis, and three-dimensional fluorescence spectra indicated that the secondary structures of LYZ, trypsin, and BHb were partially changed by LEV with the α-helix percentage of LYZ-LEV system increased while that of BHb-LEV system was decreased, the ß-sheet percentage of trypsin-LEV system increased from 41.3 to 42.9%. UV-vis spectral results showed that the binding interactions could cause conformational and some micro-environmental changes of LYZ, trypsin, and BHb. The results of molecular docking revealed that in LYZ and trypsin systems, LEV bound to the active sites residues GLU 35 and ASP 52 of LYZ and trypsin at the active site SER 195, and in BHb system, LEV was located in the central cavity, which was consistent with the results of synchronous fluorescence experiment. Besides, LEV made the activity of LYZ decrease while the activity of trypsin increased.