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The potential of Raman hyperspectral imaging with a 785 nm excitation line laser was examined for the detection of aflatoxin contamination in corn kernels. Nine-hundred kernels were artificially inoculated in the laboratory, with 300 kernels each inoculated with AF13 (aflatoxigenic) fungus, AF36 (nonaflatoxigenic) fungus, and sterile distilled water (control). One-hundred kernels from each treatment were subsequently incubated for 3, 5, and 8 days. The mean spectra of single kernels were extracted from the endosperm side and the embryo area of the germ side, and local Raman peaks were identified based upon the calculated reference spectra of aflatoxin-negative and -positive categories separately. The principal component analysis-linear discriminant analysis models were established using different types of variable inputs including original full spectra, preprocessed full spectra, and identified local peaks over kernel endosperm-side, germ-side, and both sides. The results of the established discriminant models showed that the germ-side spectra performed better than the endosperm-side spectra. Based upon the 20 ppb-threshold, the best mean prediction accuracy of 82.6% was achieved for the aflatoxin-negative category using the original spectra in the combined form of both kernel sides, and the best mean prediction accuracy of 86.7% was obtained for the -positive category using the preprocessed germ-side spectra. Based upon the 100 ppb-threshold, the best mean prediction accuracies of 85.0% and 89.6% were achieved for the aflatoxin-negative and -positive categories separately, using the same type of variable inputs for the 20 ppb-threshold. In terms of overall prediction accuracy, the models established upon the original spectra in the combined form of both kernel sides achieved the best predictive performance, regardless of the threshold. The mean overall prediction accuracies of 81.8% and 84.5% were achieved with the 20 ppb- and 100 ppb-thresholds, respectively., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Published by Elsevier Inc.)

Fruit and vegetables (F&V) are vastly complicated products with highly diverse chemical and structural characteristics. Advanced imaging techniques either combine imaging with spectral information or can provide excellent tissue penetration, and enable the possibility to target, visualize and even qualify the chemical and physical (structural) heterogeneity within F&V. In this review, visible and/or near infrared hyperspectral imaging, Fourier transform infrared microspectroscopic imaging, Raman imaging, X-ray and magnetic resonance imaging to reveal chemical and structural information in a spatial context of F&V at the macro- (entire products), meso- (tissues), and micro- (individual cells) scales are comprehensively summarized. In addition, their basic concepts and operational procedures, particularly sample preparation and instrumental parameter adjustments, are addressed. Finally, future challenges and perspectives of these techniques are put forward. These imaging techniques are powerful tools to assess the biochemical and structural heterogeneity of F&V. Cost reduction, sensor fusion and data sharing platforms are future trends. More emphasis on aspects of knowledge and extension at the level of academia and research, especially on how to select techniques, choose operational parameters and prepare samples, are important to overcome barriers for the wider adoption of these techniques to improve the evaluation of F&V quality.

Elucidating molecular-level interactions between dihydrogen (H 2 ) and uranium oxides reveals fundamental insights into the intrinsic H 2 activation mechanisms underlying processes such as heterogeneous catalysis over uranium oxides and corrosion of uranium induced by H 2 . Herein, the reactions of H 2 with uranium monoxide (UO) molecules have been investigated via a combination of matrix-isolation infrared spectroscopy and quantum chemical calculations. A side-on bonded H 2 complex, OU(η 2 -H 2 ), is identified at 3733.7 and 800.3 cm -1 . This species is regarded as a crucial intermediate along H 2 activation pathways. Bonding analysis reveals cooperative U(π 5 f /6d ) → H 2 (σ*) π // backdonation and U ← H 2 (σ) σ donation in OU(η 2 -H 2 ) that facilitate the activation of the H 2 moiety. Upon λ > 550 nm photoirradiation, OU(η 2 -H 2 ) isomerizes into H 2 UO, indicating the homolytic H 2 cleavage on UO. Mechanistic details of H 2 adsorption and dissociation on UO molecules have been further elucidated.

The Contamination Sanitization Inspection and Disinfection (CSI-D) device is a handheld fluorescence-based imaging system designed to disinfect food contact surfaces using ultraviolet-C (UVC) illumination. This study aimed to determine the optimal CSI-D parameters (i.e., UVC exposure time and intensity) for the inactivation of the following foodborne bacteria plated on non-selective media: generic Escherichia coli (indicator organism) and the pathogens enterohemorrhagic E. coli , enterotoxigenic E. coli , Salmonella enterica , and Listeria monocytogenes. Each bacterial strain was spread-plated on non-selective agar and exposed to high-intensity (10 mW/cm 2 ) or low-intensity (5 mW/cm 2 ) UVC for 1-5 s. Control plates were not exposed to UVC. The plates were incubated overnight at 37 °C and then enumerated. Three trials for each bacterial strain were conducted. Statistical analysis was carried out to determine if there were significant differences in bacterial growth between UVC intensities and exposure times. Overall, exposure to low or high intensity for 3-5 s resulted in consistent inhibition of bacterial growth, with reductions of 99.9-100 % for E. coli , 96.8-100 % for S. enterica , and 99.2-100 % for L. monocytogenes . The 1 s exposure time showed inconsistent results, with a 66.0-100 % reduction in growth depending on the intensity and bacterial strain. When the results for all strains within each species were combined, the 3-5 s exposure times showed significantly greater ( p  < 0.05) growth inhibition than the 1 s exposure time. However, there were no significant differences ( p  > 0.05) in growth inhibition between the high and low UVC intensities. The results of this study show that, in pure culture conditions, exposure to UVC with the CSI-D device for ≥3 s is required to achieve consistent reduction of E. coli, S. enterica, and L. monocytogenes ., Competing Interests: The authors declare the following financial interests/personal relationships which may be considered as potential competing interests:Authors FV and SS own stocks or stock options in SafetySpect Inc. FV is an inventor on US patent application US20210228757A1. The remaining authors declare no conflict of interest., (© 2024 The Authors.)

Background: Hand-sewn anastomosis and stapled anastomosis are the 2 main types of gastrojejunal anastomotic methods in pancreaticoduodenectomy. There is ongoing debate regarding the most effective anastomotic method for reducing delayed gastric emptying after pancreaticoduodenectomy. This study aims to identify factors that influence delayed gastric emptying after pancreaticoduodenectomy and assess the impact of different anastomotic methods on delayed gastric emptying., Methods: The study included 1,077 patients who had undergone either hand-sewn anastomosis (n = 734) or stapled anastomosis (n = 343) during pancreaticoduodenectomy between December 2016 and November 2021 at our department. We retrospectively analyzed the clinical data, and a 1:1 propensity score matching was performed to balance confounding variables., Results: After propensity score matching, 320 patients were included in each group. Compared with the stapled anastomosis group, the hand-sewn anastomosis group had a significantly lower incidence of delayed gastric emptying (28 [8.8%] vs 55 [17.2%], P = .001) and upper gastrointestinal tract bleeding (6 [1.9%] vs 17 [5.3%], P = .02). Additionally, the hand-sewn anastomosis group had a significantly reduced postoperative length of stay and lower hospitalization expenses. However, the hand-sewn anastomosis group had a significantly longer operative time, which was consistent with the analysis before propensity score matching. Logistic regression analysis showed that stapled anastomosis, intra-abdominal infection, and clinically relevant postoperative pancreatic fistula were independent prognostic factors for delayed gastric emptying., Conclusion: Hand-sewn anastomosis was associated with a lower incidence rate of clinically relevant delayed gastric emptying after pancreaticoduodenectomy. Stapled anastomosis, intra-abdominal infection, and clinically relevant postoperative pancreatic fistula could increase the incidence of postoperative clinically relevant delayed gastric emptying. Hand-sewn anastomosis should be considered by surgeons to reduce the occurrence of postoperative delayed gastric emptying and improve patient outcomes., (Copyright © 2023. Published by Elsevier Inc.)

Clenbuterol is often used as a feed additive to increase the percentage of lean meat in livestock. Meat containing clenbuterol can cause many illnesses and even death for people. In this paper, the particle growth method was used to prepare gold colloids of different sizes, and the enhanced effectiveness of gold colloids of different sizes on clenbuterol in pork was investigated. The results showed that the gold colloid with the best enhanced effectiveness for clenbuterol had a particle size of approximately 90 nm. Second, a sample collection component was designed to detect clenbuterol from bottom to top, solving the problem of poor reproducibility of Surface-enhanced Raman scattering (SERS) detection caused by different droplet sizes and shapes. Then, the influence of different volumes of samples and concentrations of aggregating compounds on the enhanced effectiveness was optimized. The results showed that, based on the sample collection components designed in this article, 5 µL of enhanced substrate, 7.5 µL of clenbuterol and 3 µL of 1 mol/L mixed detection of NaCl solution had the best enhanced performance. Finally, 88 pork samples (0.5, 1, 1.5,…, 10, 12, 14 µg/g) with different concentrations were divided into correction sets and prediction sets in a ratio of 3:1. Unary linear regression models were established between the concentration of clenbuterol residue in the pork and the intensity of the bands at 390, 648, 1259, 1472, and 1601 cm -1 . The results showed that the unary linear regression models at 390, 648, and 1259 cm -1 had lower root mean square errors than those at 1472 and 1601 cm -1 . The intensity of the three bands and the concentration of clenbuterol residue in the pork were selected to establish a multiple linear regression model, and the concentration of clenbuterol residue in the pork was predicted. The results showed that the determination coefficients (R 2 ) of the correction set and the prediction set were 0.99 and 0.99, respectively. The root mean square errors (RMSE) of the correction set and the prediction set were 0.169 and 0.184, respectively. The detection limit of clenbuterol in pork by this method is 42 ng/g, which can realize the crude screening of pork containing clenbuterol in the market., Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2023 Elsevier B.V. All rights reserved.)

Consumption of aflatoxin-contaminated food can cause severe illness when consumed by humans or livestock. Because the mycotoxin frequently occurs in cereal grains and other agricultural crops, it is crucial to develop portable devices that can be used non-destructively and in real-time to identify aflatoxin-contaminated food materials during early stages of harvesting or processing. In this study, an aflatoxin detection method was developed using a compact Raman device that can be used in the field. Data were obtained using maize samples naturally contaminated with aflatoxin, and the data were analyzed using a machine learning method. Of the multiple classification models evaluated, such as linear discriminant analysis (LDA), linear support vector machines (LSVM), quadratic discriminant analysis (QDA), and quadratic support vector machines and spectral preprocessing methods, the best classification accuracy was achieved at 95.7% using LDA in combination with Savitzky-Golay 2nd derivative (SG2) preprocessing. Partial least squares regression (PLSR) models demonstrated a close-range accuracy within the scope of standard normal variate (SNV) and multiplicative scatter correction (MSC) preprocessing methods, with determination of coefficient values of R 2 C and R 2 V of 0.9998 and 0.8322 respectively for SNV, and 0.9916 and 0.8387 respectively for MSC. This study demonstrates the potential use of compact and automated Raman spectroscopy, coupled with chemometrics and machine learning methods, as a tool for rapidly screening food and feed for hazardous substances at on-site field processing locations., Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (© 2023 The Authors. Published by Elsevier B.V.)

Food that contains lean meat powder (LMP) can cause human health issues, such as nausea, headaches, and even death for consumers. Traditional methods for detecting LMP residues in meat are often time-consuming and complex and lack sensitivity. This article provides a review of the research progress on the use of surface-enhanced Raman spectroscopy (SERS) technology for detecting residues of LMP in meat. The review also discusses several applications of SERS technology for detecting residues of LMP in meat, including the enhanced detection of LMP residues in meat based on single metal nanoparticles, combining metal nanoparticles with adsorbent materials, combining metal nanoparticles with immunizing and other chemicals, and combining the SERS technology with related techniques. As SERS technology continues to develop and improve, it is expected to become an even more widely used and effective tool for detecting residues of LMP in meat.

Seafood mislabeling rates of approximately 20% have been reported globally. Traditional methods for fish species identification, such as DNA analysis and polymerase chain reaction (PCR), are expensive and time-consuming, and require skilled technicians and specialized equipment. The combination of spectroscopy and machine learning presents a promising approach to overcome these challenges. In our study, we took a comprehensive approach by considering a total of 43 different fish species and employing three modes of spectroscopy: fluorescence (Fluor), and reflectance in the visible near-infrared (VNIR) and short-wave near-infrared (SWIR). To achieve higher accuracies, we developed a novel machine-learning framework, where groups of similar fish types were identified and specialized classifiers were trained for each group. The incorporation of global (single artificial intelligence for all species) and dispute classification models created a hierarchical decision process, yielding higher performances. For Fluor, VNIR, and SWIR, accuracies increased from 80%, 75%, and 49% to 83%, 81%, and 58%, respectively. Furthermore, certain species witnessed remarkable performance enhancements of up to 40% in single-mode identification. The fusion of all three spectroscopic modes further boosted the performance of the best single mode, averaged over all species, by 9%. Fish species mislabeling not only poses health-related risks due to contaminants, toxins, and allergens that could be life-threatening, but also gives rise to economic and environmental hazards and loss of nutritional benefits. Our proposed method can detect fish fraud as a real-time alternative to DNA barcoding and other standard methods. The hierarchical system of dispute models proposed in this work is a novel machine-learning tool not limited to this application, and can improve accuracy in any classification problem which contains a large number of classes.

As an emulsifier and bioactive substance, bile acids (BAs) participate in the absorption of nutrients and in various physiological processes. The objective of this experiment was to investigate the effects of non-12α-hydroxylated BAs (including hyocholic acid, hyodeoxycholic acid and chenodeoxycholic acid, from now on referred to as NBAs) on growth performance, BAs metabolism and the intestinal flora of piglets. The experiment included four groups, with eight piglets per group. The four groups of pigs were fed 0, 60, 120 and 180 mg/kg of NBAs, respectively. The results show that adding NBAs significantly increased the final weight (FW), average daily feed intake (ADFI), average daily gain (ADG), and digestibility of crude fat (EE) and organic matter (OM) in piglets ( p < 0.05). Adding NBAs significantly increased the villus height (VH) of the jejunum and ileum ( p < 0.05). In addition, NBAs supplementation increased the content of urea nitrogen (BUN) and creatinine (CREA) as well as the ratio of urea nitrogen to creatinine (BUN/CREA) in serum ( p < 0.05). Adding NBAs can affect the genes related to BAs enterohepatic circulation. Specifically, adding NBAs significantly decreased the relative mRNA abundance of FXR in the liver ( p < 0.05), significantly increased the relative mRNA abundance of CYP27A1 ( p < 0.05), and significantly increased the relative mRNA abundance of NTCP ( p < 0.05). Adding NBAs also significantly decreased the relative mRNA abundance of FXR in the ileum ( p < 0.05). In the full-length 16S rDNA sequencing analysis, ten biomarkers were found from the gate to the species level. NBAs mainly enriched Lactobacillus&#95;Johnsonii and decreased the abundance of Streptococcus&#95;alactolyticus . Short-chain fatty acids (SCFAs) content in the colon was significantly increased ( p < 0.05). These results indicate that NBAs supplementation can improve the growth performance of piglets, promote the development of the bile acid replacement pathway and improve intestinal flora.

Unlike standard chemical analysis methods involving time-consuming, labor-intensive, and invasive pretreatment procedures, Raman hyperspectral imaging (HSI) can rapidly and non-destructively detect components without professional supervision. Generally, the Kjeldahl methods and Soxhlet extraction are used to chemically determine the protein and lipid content of soybeans. This study is aimed at developing a high-performance model for estimating soybean protein and lipid content using a non-destructive Raman HSI. Partial least squares regression (PLSR) techniques were used to develop the model using a calibration model based on 70% spectral data, and the remaining 30% of the data were used for validation. The results indicate that the Raman HSI, combined with PLSR, resulted in a protein and lipid model R p 2 of 0.90 and 0.82 with Root Mean Squared Error Prediction (RMSEP) 1.27 and 0.79, respectively. Additionally, this study successfully used the Raman HSI approach to create a prediction image showing the distribution of the targeted components, and could predict protein and lipid based on a single seeds., Competing Interests: The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest., (Copyright © 2023 Aulia, Amanah, Lee, Kim, Baek, Qin and Cho.)

Investigations on the reactions of uranium oxide molecules with CO offer new inspiration for the design of promising high-efficiency catalysts for CO activation using actinide materials. Herein, we contribute a combined matrix-isolation infrared spectroscopic and theoretical study of CO oxidation to CO 2 on uranium dioxide (UO 2 ) molecules in solid argon. The reaction intermediate O 2 U(η 1 -CO) is generated spontaneously at the bands of 1893.0, 870.6, and 801.3 cm -1 during codeposition and annealing. Upon the following irradiation, CO 2 is substantially produced by the consumption of O 2 U(η 1 -CO), indicating the catalytic conversion of CO to CO 2 through the intermediate O 2 U(η 1 -CO). In C 18 O isotopic substitution experiments, the yields of 16 OC 18 O convincingly confirm that one of the oxygen atoms in CO 2 derives from UO 2 . The reaction pathways are discussed based on the theoretical and experimental results.

Compact and automated sensing systems are needed to monitor plant health for NASA's controlled-environment space crop production. A new hyperspectral system was designed for early detection of plant stresses using both reflectance and fluorescence imaging in visible and near-infrared (VNIR) wavelength range (400-1000 nm). The prototype system mainly includes two LED line lights providing VNIR broadband and UV-A (365 nm) light for reflectance and fluorescence measurement, respectively, a line-scan hyperspectral camera, and a linear motorized stage with a travel range of 80 cm. In an overhead sensor-to-sample arrangement, the stage translates the lights and camera over the plants to acquire reflectance and fluorescence images in sequence during one cycle of line-scan imaging. System software was developed using LabVIEW to realize hardware parameterization, data transfer, and automated imaging functions. The imaging unit was installed in a plant growth chamber at NASA Kennedy Space Center for health monitoring studies for pick-and-eat salad crops. A preliminary experiment was conducted to detect plant drought stress for twelve Dragoon lettuce samples, of which half were well-watered and half were under-watered while growing. A machine learning method using an optimized discriminant classifier based on VNIR reflectance spectra generated classification accuracies over 90% for the first four days of the stress treatment, showing great potential for early detection of the drought stress on lettuce leaves before any visible symptoms and size differences were evident. The system is promising to provide useful information for optimization of growth environment and early mitigation of stresses in space crop production., Competing Interests: The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest., (Copyright © 2023 Qin, Monje, Nugent, Finn, O’Rourke, Wilson, Fritsche, Baek, Chan and Kim.)

This study is directed towards developing a fast, non-destructive, and easy-to-use handheld multimode spectroscopic system for fish quality assessment. We apply data fusion of visible near infra-red (VIS-NIR) and short wave infra-red (SWIR) reflectance and fluorescence (FL) spectroscopy data features to classify fish from fresh to spoiled condition. Farmed Atlantic and wild coho and chinook salmon and sablefish fillets were measured. Three hundred measurement points on each of four fillets were taken every two days over 14 days for a total of 8400 measurements for each spectral mode. Multiple machine learning techniques including principal component analysis, self-organized maps, linear and quadratic discriminant analyses, k-nearest neighbors, random forest, support vector machine, and linear regression, as well as ensemble and majority voting methods, were used to explore spectroscopy data measured on fillets and to train classification models to predict freshness. Our results show that multi-mode spectroscopy achieves 95% accuracy, improving the accuracies of the FL, VIS-NIR and SWIR single-mode spectroscopies by 26, 10 and 9%, respectively. We conclude that multi-mode spectroscopy and data fusion analysis has the potential to accurately assess freshness and predict shelf life for fish fillets and recommend this study be expanded to a larger number of species in the future.

Spatially offset Raman spectroscopy (SORS) is a depth-profiling technique with deep information enhancement. However, the interference of the surface layer cannot be eliminated without prior information. The signal separation method is an effective candidate for reconstructing pure subsurface Raman spectra, and there is still a lack of evaluation means for the signal separation method. Therefore, a method based on line-scan SORS combined with improved statistical replication Monte Carlo (SRMC) simulation was proposed to evaluate the effectiveness of food subsurface signal separation method. Firstly, SRMC simulates the photon flux in the sample, generates a corresponding number of Raman photons at each voxel of interest, and collects them by external map scanning. Then, 5625 groups of mixed signals with different optical characteristic parameters were convoluted with spectra of public database and application measurement and introduced into signal separation methods. The effectiveness and application range of the method were evaluated by the similarity between the separated signals and the source Raman spectra. Finally, the simulation results were verified by three packaged foods. FastICA method can effectively separate Raman signals from subsurface layer of food and thus promote deep quality evaluation of food., Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2023 Elsevier B.V. All rights reserved.)

Background: Oxidized soybean oil (OSO) has been shown to impair growth and exacerbate inflammation, leading to intestinal barrier injury in animals. Recent evidence suggests important roles for resveratrol (RES) in the promoting growth performance, antioxidant capacity, anti-inflammatory, and regulate intestinal barriers in animals. Therefore, The objectives of this study are to investigate the effects of dietary RES (purity 98%) supplementation on the growth performance, antioxidant capacity, inflammatory state, and intestinal function of weaned piglets challenged with OSO., Methods: A total of 28 castrated weaned male piglets with a similar body weight of 10.19 ± 0.10 kg were randomly assigned to 4 dietary treatments for 28-d feeding trial with 7 replications per treatment and 1 piglet per replicate. Treatments were arranged as a 2 × 2 factorial with oil type [3% fresh soybean oil (FSO) vs. 3% OSO] and dietary RES (0 vs. 300 mg/kg)., Results: The results showed that relative to the FSO group, OSO stress tended to decrease the average daily feed intake (ADFI), and decreased the activity levels of lipase, villus/crypt ratio (VCR), the mRNA expression of FABP1, SOD2, IL-10 and ZO-1 in the jejunum, and SOD2, GPX1, occludin and ZO-1 in the colon, the levels of acetic acid in the colonic digesta, whereas up-regulated the mRNA expression of IL-1β and TNF-α in the jejunum (P < 0.05). Moreover, dietary supplementation with RES increased ether extract (EE), the activity levels of sucrase, lipase, α-amylase, villus height (VH) and VCR, the mRNA expression of FABP1, SOD2, IL-10 and occludin in the jejunum, and FABP1, PPAR-γ, GPX1, occludin and ZO-1 in the colon, and the abundance of Firmicutes, acetic and propionic acid, but decreased the levels of D-lactic acid in the plasma, the abundance of Bacteroidetes in the colonic digesta of weaned piglets compared to the non-RES group (P < 0.05). Meanwhile, in the interaction effect analysis, relative to the OSO group, dietary RES supplementation in the diets supplemented with OSO increased the activity levels of trypsin, VH in the jejunum, the abundance of Actinobacteria, the levels of butyric acid of weaned piglets, but failed to influence the activity levels of trypsin and VH, Actinobacteria abundance, the levels of butyric acid when diets were supplemented with FSO (interaction, P < 0.05). Relative to the OSO group, dietary RES supplementation in the diets supplemented with OSO decreased the activity levels of DAO in the plasma of weaned piglets but failed to influence the activity levels of DAO when diets were supplemented with FSO (interaction, P < 0.05). Relative to the FSO group, dietary RES supplementation in the diets supplemented with FSO decreased the level of propionic acid, whereas RES supplementation failed to influence the level of propionic acid when the diet was supplemented with OSO (interaction, P < 0.01)., Conclusions: Inclusion of OSO intensified inflammatory states and impaired the intestinal health characteristics of weaned piglets. Dietary RES supplementation improved the antioxidant capacity, anti-inflammatory activity, and intestinal morphology. Further studies showed that the protective effects of RES on gut health could be linked to the decreased abundance of Prevotella&#95;1, Clostridium&#95;sensu&#95;stricto&#95;6, and Prevotellaceae&#95;UCG003 and increased levels of acetic and propionic acid., (© 2023. The Author(s).)

Glyphosate-based herbicides (GBHs), the most widely used pesticide worldwide, have been reported to impair organ function in humans and animals. However, research on the effect of maternal GBHs exposure on the intestinal health of offspring has received little attention. Based on the glyphosate limits defined by Codex Alimentarius Commission and European Food Safety Authority, this study established pregnant sow exposure models to investigate the influence of low (L-GBHs, 20 mg/kg) and high concentration GBHs (H-GBHs, 100 mg/kg) on the intestinal health of offspring and proposed the protective mechanism mediated by betaine. The results showed that the intestinal morphology and barrier function of suckling piglets were damaged in the H-GBHs group. H-GBHs increased the activity of glutathione peroxidase (GPX) and levels of methane dicarboxylic aldehyde (MDA), hydrogen peroxide (H 2 O 2 ) and inflammatory factors (tumor necrosis factor-α (TNF-α), interleukin-1β (IL-1β), interleukin-6 (IL-6), interleukin-10 (IL-10)) in suckling piglets and activated Nrf2-mediated antioxidant signaling pathway. Subsequently, we found that exposure to H-GBHs triggered endoplasmic reticulum stress (ERS) and further induced apoptosis by upregulating the expression of Bcl-2-associated X protein (Bax), Caspase3, Caspase9 and Caspase12. Moreover, H-GBHs exposure perturbed mitochondrial membrane fusion and electron transport in mitochondrial respiratory chains by increasing the mRNA expression of mitofusin-2 (MFN2) and succinate dehydrogenase subunit A (SDHA), causing mitochondrial dysfunction. Dietary supplementation with betaine provided modest protection against GBHs-induced intestinal damage in suckling piglets. These findings reveal the mechanism of GBHs-induced intestinal damage in offspring, improving our understanding of the risk of GBHs exposure in pregnant women and suggesting the potential protective effects of betaine against GBHs poisoning., Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2022 Elsevier B.V. All rights reserved.)

The accurate estimation of the optical properties of turbid media by using a spatially resolved (SR) technique remains a challenging task due to measurement errors in the acquired spatially resolved diffuse reflectance (SRDR) and challenges in inversion model implementation. In this study, what we believe to be a novel data-driven model based on a long short-term memory network and attention mechanism (LSTM-attention network) combined with SRDR is proposed for the accurate estimation of the optical properties of turbid media. The proposed LSTM-attention network divides the SRDR profile into multiple consecutive and partially overlaps sub-intervals by using the sliding window technique, and uses the divided sub-intervals as the input of the LSTM modules. It then introduces an attention mechanism to evaluate the output of each module automatically and form a score coefficient, finally obtaining an accurate estimation of the optical properties. The proposed LSTM-attention network is trained with Monte Carlo (MC) simulation data to overcome the difficulty in preparing training (reference) samples with known optical properties. Experimental results of the MC simulation data showed that the mean relative error (MRE) with 5.59% for the absorption coefficient [with the mean absolute error (MAE) of 0.04 cm -1 , coefficient of determination (R 2 ) of 0.9982, and root mean square error (RMSE) of 0.058 cm -1 ] and 1.18% for the reduced scattering coefficient (with an MAE of 0.208 cm -1 , R 2 of 0.9996, and RMSE of 0.237 cm -1 ), which were significantly better than those of the three comparative models. The SRDR profiles of 36 liquid phantoms, collected using a hyperspectral imaging system that covered a wavelength range of 530-900 nm, were used to test the performance of the proposed model further. The results showed that the LSTM-attention model achieved the best performance (with the MRE of 14.89%, MAE of 0.022 cm -1 , R 2 of 0.9603, and RMSE of 0.026 cm -1 for the absorption coefficient; and the MRE of 9.76%, MAE of 0.732 cm -1 , R 2 of 0.9701, and RMSE of 1.470 cm -1 for the reduced scattering coefficient). Therefore, SRDR combined with the LSTM-attention model provides an effective method for improving the estimation accuracy of the optical properties of turbid media.

Fundamental investigation of metal-CO interactions is of great importance for the development of high-performance catalysts to CO activation. Herein, a series of side-on bonded mononuclear lanthanide (Ln) oxocarbonyl complexes OLn(η 2 -CO) (Ln = La, Ce, Pr, and Nd) have been prepared and identified in solid argon matrices. The complexes exhibit uncommonly low C-O stretching bands near 1630 cm -1 , indicating remarkable C-O bond activation in these Ln analogues. The η 2 -CO ligand in OLn(η 2 -CO) can be claimed as an anion on the basis of the experimental observations and quantum chemistry investigations, although the CO anion is commonly considered to be unstable with electron auto-detachment. The CO activation in OLn(η 2 -CO) is attributed to the photoinduced intramolecular charge transfer from LnO to CO rather than the generally accepted metal → CO π back-donation, which conforms to the traditional Dewar-Chatt-Duncanson motif. Energy decomposition analysis combined with natural orbitals for chemical valence calculations demonstrates that the bonding between LnO and η 2 -CO arises from the combination of dominant ionic forces (>76%) and normal Lewis "acid-base" interactions. The fundamental findings provide guidelines for the catalyst design of CO activation.

Identification and segregation of citrus fruit with diseases and peel blemishes are required to preserve market value. Previously developed machine vision approaches could only distinguish cankerous from non-cankerous citrus, while this research focused on detecting eight different peel conditions on citrus fruit using hyperspectral (HSI) imagery and an AI-based classification algorithm. The objectives of this paper were: (i) selecting the five most discriminating bands among 92 using PCA, (ii) training and testing a custom convolution neural network (CNN) model for classification with the selected bands, and (iii) comparing the CNN's performance using 5 PCA bands compared to five randomly selected bands. A hyperspectral imaging system from earlier work was used to acquire reflectance images in the spectral region from 450 to 930 nm (92 spectral bands). Ruby Red grapefruits with normal, cankerous, and 5 other common peel diseases including greasy spot, insect damage, melanose, scab, and wind scar were tested. A novel CNN based on the VGG-16 architecture was developed for feature extraction, and SoftMax for classification. The PCA-based bands were found to be 666.15, 697.54, 702.77, 849.24 and 917.25 nm, which resulted in an average accuracy, sensitivity, and specificity of 99.84%, 99.84% and 99.98% respectively. However, 10 trials of five randomly selected bands resulted in only a slightly lower performance, with accuracy, sensitivity, and specificity of 98.87%, 98.43% and 99.88%, respectively. These results demonstrate that an AI-based algorithm can successfully classify eight different peel conditions. The findings reported herein can be used as a precursor to develop a machine vision-based, real-time peel condition classification system for citrus processing., Competing Interests: The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest., (Copyright © 2022 Yadav, Burks, Frederick, Qin, Kim and Ritenour.)

Glyphosate-based herbicides (GBHs) are the most widely used pesticide worldwide and can provoke placental injury. However, whether and how GBHs damage angiogenesis in the placenta is not yet known. This work evaluated the safety of glyphosate on pregnant sows based on the limit level by governments and investigated the effects and mechanism of Low-GBHs (20 mg/kg) and High-GBHs (100 mg/kg) exposure on placental angiogenesis. Results showed that gestational exposure to GBHs decreased placental vessel density and cell multiplication by interfering with the expression of VEGFA, PLGF, VEGFr2 and Hand2 (indicators of angiogenesis), which may be in relation to oxidative stress-induced disorders of mitochondrial fission and fusion as well as the impaired function of the mitochondrial respiratory chain. Additionally, GBHs destroyed barrier function and nutrient transport in the placenta, and was accompanied by jejunum oxidative stress in newborn piglets. However, GBHs exposure had no significant differences on sow reproductive performance. As a natural antioxidant, betaine treatment protected placenta and newborn piglets against GBHs-induced damage. In conclusion, GBHs impaired placental angiogenesis and function and further damaged the health of postnatal progeny, these effects may be linked to mitochondrial dysfunction. Betaine treatment following glyphosate exposure provided modest relief., Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2022 The Authors. Published by Elsevier Ltd.. All rights reserved.)

This study demonstrates a method to select wavelength-specific spectral resolutions to optimize a line-scan hyperspectral imaging method for its intended use, which in this case was visible/near-infrared imaging-based multiple-waveband detection of apple bruises. Many earlier studies have explored important aspects of developing apple bruise detection systems, such as key wavelengths and image processing algorithms. Despite the endeavors of many, development of a real-time bruise detection system is not yet a simple task. To overcome these problems, this study investigated selection of optimal wavelength-specific spectral resolutions for detecting bruises on apples by using hyperspectral line-scan imaging with the Random Track function for non-contiguous partial readout, with two experimental parts. The first part identified key-wavelengths and the optimal number of key-wavelengths to use for detecting low-, medium-, and high-impact bruises on apples. These parameters were determined by principal component analysis (PCA) and sequential forward selection (SFS) with four classification methods. The second part determined the optimal spectral resolution for each of the key-wavelengths by selecting and evaluating 21 combinations of exposure time and key-wavelength bandwidths, and then selecting the best combination based on the bruise detection accuracies achieved by each classification method. Each of the four classification methods was found to have a different optimized resolution for high accuracy bruise detection, and the optimized resolutions also allowed for use of shorter exposure times. The results of this work can be used to help develop multispectral imaging systems that provide rapid, cost-effective post-harvest processing to identify bruised apples on commercial processing lines., Competing Interests: The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest., (Copyright © 2022 Baek, Mo, Eggleton, Gadsden, Cho, Qin, Chan and Kim.)

Investigations of the interactions of uranium trioxide (UO 3 ) with other species are expected to provide a new perspective on its reaction and bonding behaviors. Herein, we present a combined matrix-isolation infrared spectroscopy and theoretical study of the geometries, vibrational frequencies, electronic structures, and bonding patterns for a series of dinitrogen (N 2 ) complexes with UO 3 moieties UO 3 (η 1 -NN) 1-4 . The complexes are prepared by reactions of laser-ablated uranium atoms with O 2 /N 2 mixtures or laser-ablated UO 3 molecules with N 2 in solid argon. UO 3 (η 1 -NN) 1-4 are classified as "nonclassical" metal-N 2 complexes with increased Δν(N 2 ) values according to the experimental observations and the computed blue-shifts of N-N stretching frequencies and N-N bond length contractions. Electronic structure analysis suggests that UO 3 (η 1 -NN) 1-4 are σ-only complexes with a total lack of π-back-donation. The energy decomposition analysis combined with natural orbitals for chemical valence calculations reveal that the bonding between the UO 3 moiety and N 2 ligands in UO 3 (η 1 -NN) 1-4 arises from the roughly equal electrostatic attractions and orbital mixings. The inspection of orbital interactions from pairwise contributions indicates that the strongest orbital stabilization comes from the σ-donations of the 4σ*- and 5σ-based ligand molecular orbitals (MOs) into the hybrid 7s/6d x 2 - y 2 MO of the U center. The electron polarization induced by electrostatic effects in the N inner ← N outer direction provides complementary contributions to the orbital stabilization in UO 3 (η 1 -NN) 1-4 . In addition, the reactions of UO 3 with N 2 ligands and the origination of the nonclassical behavior in UO 3 (η 1 -NN) 1-4 are discussed.

Raman spectroscopy attempts to reflect food quality by characterizing molecular vibration and rotation. However, the blocking of optical signals by packaging materials and the interference of the optical signal generated by the packaging itself make the detection of internal food quality without destroying packaging highly difficult. In this regard, this paper proposes a novel packaged food internal signal separation based on spatially offset Raman spectroscopy (SORS) coupled with improved fast independent component analysis (FastICA). Firstly, the Raman scattering image of the packaged food with offset laser incident point was obtained. Then, the movable quadratic mean of information entropy was used to select the observation feature region of the image. Thirdly, the main independents decomposed by the optimized FastICA method were identified by spectral attenuation characteristics of the SORS peak signal. Finally, the non-negativity of the separated signal was ensured by baseline recognition and correction. The effectiveness of this method was verified by refactoring the similarity between the signal and the reference signal by testing three different packaging and four internal materials under standard experimental conditions. The applicability of the method was proved by the internal signal separation of three packaged foods on sale. The experimental results indicate that the proposed method can separate the Raman signal of packaged food and can be used as a pretreatment method and auxiliary analysis means for the detection of packaged food., Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2022 Elsevier B.V. All rights reserved.)

Food safety and foodborne diseases are significant global public health concerns. Meat and poultry carcasses can be contaminated by pathogens like E. coli and salmonella, by contact with animal fecal matter and ingesta during slaughter and processing. Since fecal matter and ingesta can host these pathogens, detection, and excision of contaminated regions on meat surfaces is crucial. Fluorescence imaging has proven its potential for the detection of fecal residue but requires expertise to interpret. In order to be used by meat cutters without special training, automated detection is needed. This study used fluorescence imaging and deep learning algorithms to automatically detect and segment areas of fecal matter in carcass images using EfficientNet-B0 to determine which meat surface images showed fecal contamination and then U-Net to precisely segment the areas of contamination. The EfficientNet-B0 model achieved a 97.32% accuracy (precision 97.66%, recall 97.06%, specificity 97.59%, F-score 97.35%) for discriminating clean and contaminated areas on carcasses. U-Net segmented areas with fecal residue with an intersection over union (IoU) score of 89.34% (precision 92.95%, recall 95.84%, specificity 99.79%, F-score 94.37%, and AUC 99.54%). These results demonstrate that the combination of deep learning and fluorescence imaging techniques can improve food safety assurance by allowing the industry to use CSI-D fluorescence imaging to train employees in trimming carcasses as part of their Hazard Analysis Critical Control Point zero-tolerance plan., (© 2022. The Author(s).)

Investigations on the structures and bonding properties of metal carbonyl compounds provide fundamental understandings on the origin of small-molecule activations. Herein, the geometry and bonding trends of a series of isovalent metal oxocarbonyl complexes O 2 M(η 1 -CO) (M = Cr, Mo, W, Nd, and U) were studied by combined matrix-isolation infrared spectroscopy and advanced quantum chemical calculations. The title complexes present red shift of C-O stretching bands in the range from 122 to 244 cm -1 , indicating the difference of CO activation ability for the series of isovalent metal dioxides. Density functional theory calculations predict T-shaped structures with a C 2v symmetry for all the title molecules. O 2 Nd(η 1 -CO) bears little resemblance to the other complexes in bonding characters because of the weak interactions between the NdO 2 and CO moiety. For the other complexes, natural localized molecular orbital analysis reveals a gradual increase of covalent character in M-CO bonds along the metal series Cr → Mo → W→ U. Energy decomposition analysis with natural orbitals for chemical valence calculations demonstrates that the M-CO bonding patterns conform to the conventional Dewar-Chatt-Duncanson motif. The contributions from orbital interactions in total attractions increase from Cr (41.7%) to U (52.7%). The breakdown of the orbital term into pairwise interactions shows that contributions of the M ← CO σ donation decrease from Cr (59.2%) to U (28.4%), while the M → CO π* backdonation increases significantly from Cr (23.8%) to U (67.3%). The more effective overlap and the better energy matching of U 5f and U 6d valence orbitals with CO π* orbitals result in much stronger U → CO π backdonation than the other metal elements.

Background: The application of optical sensing technology in food adulteration detection has been extensively studied. However, due to the impact of packaging materials on the penetration depth of photons in foods and the interference from the optical properties of the packaging materials themselves, the use of optical sensing technology to detect packaged foods adulteration is still a well-known problem., Results: The line-scan Raman imaging system was used to collect Raman hyperspectral images of adulterated sugars, made by mixing soft sugar and cheap glucose in seven different ratios. With the 0 and 3 mm (optimal offset distance) between line-laser source and scanning line, the Raman hyperspectral images of adulterated sugars covered by packaging plastic were acquired respectively. Using adulterated samples un-covered by packaging plastic as training samples, the Random Forest prediction model was developed, and excellent prediction performance was achieved for adulterated samples un-covered by packaging plastics. Compared with Raman data acquired with 0 mm offset distance, the performance of the prediction model was significantly improved, with 0.957 for coefficient of determination (R 2 ), 0.413 for root mean square error of prediction (RMSEP), and 4.846 for residual predictive deviation (RPD), for adulterated samples with plastic packaging acquired with the 3 mm offset distance., Conclusions: The novel non-destructive method based on spatially offset Raman imaging technology, which can reduce the interference of packaging materials and enhance the signal of internal interesting materials, was proposed for detection of adulterated sugar with plastic packaging. The experiment results show that spatially offset imaging technology provides a candidate method for detecting adulteration of packaged foods. © 2021 Society of Chemical Industry., (© 2021 Society of Chemical Industry.)

Contamination inspection is an ongoing concern for food distributors, restaurant owners, caterers, and others who handle food. Food contamination must be prevented, and zero tolerance legal requirements and damage to the reputation of institutions or restaurants can be very costly. This paper introduces a new handheld fluorescence-based imaging system that can rapidly detect, disinfect, and document invisible organic residues and biofilms which may host pathogens. The contamination, sanitization inspection, and disinfection (CSI-D) system uses light at two fluorescence excitation wavelengths, ultraviolet C (UVC) at 275 nm and violet at 405 nm, for the detection of organic residues, including saliva and respiratory droplets. The 275 nm light is also utilized to disinfect pathogens commonly found within the contaminated residues. Efficacy testing of the neutralizing effects of the ultraviolet light was conducted for Aspergillus fumigatus , Streptococcus pneumoniae , and the influenza A virus (a fungus, a bacterium, and a virus, respectively, each commonly found in saliva and respiratory droplets). After the exposure to UVC light from the CSI-D, all three pathogens experienced deactivation (> 99.99%) in under ten seconds. Up to five-log reductions have also been shown within 10 s of UVC irradiation from the CSI-D system.

Mixed chain phospholipids containing a saturated fatty acid at sn1 and a polyunsaturated fatty acid in sn2 are common in the specialized biological membranes prevalent in neural, retinal and organ tissues. Particularly important are mixed lipids containing palmitic or stearic acid and arachidonic or docosahexaenoic acid. Gradient temperature Raman spectroscopy (GTRS) applies the temperature gradients utilized in differential scanning calorimetry to Raman spectroscopy, providing a straightforward technique to identify molecular rearrangements and phase transitions. Herein we utilize GTRS for 1-18:0, 2-20:4n-6 PC; 1-18:0 2-22:6n-3 PC; and 1-18:0, 2-18:0 PC from -80 to 50 °C temperatures. 20 Mb three-dimensional data arrays with 0.2 °C increments and first/second derivatives allowed detailed vibrational mode assignment and analysis. Samples were analyzed neat and with molecular hydration. Previously reported phase transitions for hydrated 18:0-20:4PC and 18:0-22:6PC and numerous spectral differences resulting from hydration and the double bond structure were clearly observed. Molecular models showed that the addition of minimal water molecules results in significant structural differences compared to the neat molecules; 18:0-22:6PC is strikingly compact with water when viewed from the hydrophilic end. This precise Raman data cannot be observed in typically utilized fully hydrated vesicle samples, however the improved GTRS will allow for more precise analysis in fully hydrated vesicles because the underlying modes in the unavoidably broadened spectra can be identified., (Copyright © 2021 Elsevier B.V. All rights reserved.)

Identifying reaction intermediates in gas-phase investigations will provide understanding for the related catalysts in fundamental aspects including bonding interactions of the reaction species, oxidation states (OSs) of the anchored atoms, and reaction mechanisms. Herein, carbon monoxide (CO) oxidation by praseodymium monoxide (PrO) molecules has been investigated as a model reaction in solid argon using matrix-isolation IR spectroscopy and quantum-chemical calculations. Two reaction intermediates, OPr(η 1 -CO) and OPr(η 2 -CO), have been trapped and characterized in argon matrixes. The intermediate OPr(η 2 -CO) shows an extremely low C-O stretching band at 1624.5 cm -1 . Quantum-chemistry studies indicate that the bonding in OPr(η 1 -CO) is described as "donor-acceptor" interactions conforming to the Dewar-Chatt-Duncanson motif. However, the bonding in OPr(η 2 -CO) results evidently from a combination of dominant ionic forces and normal Lewis "acid-base" interactions. The electron density of the singly occupied bonding orbital is strongly polarized to the CO fragment in OPr(η 2 -CO). Electronic structure analysis suggests that the two captured species exhibit Pr(III) OSs. Besides, the pathways of CO oxidation have been discussed.

Deliberate chemical contamination of food powders has become a major food safety concern worldwide. This study used Raman imaging and FT-IR spectroscopy to detect Sudan Red and white turmeric adulteration in turmeric powder. While Sudan Red Raman spectral peaks were identifiable in turmeric-Sudan Red samples, Sudan Red false positive detection was observed in binary Raman images, limiting effective quantitative detection. In addition, white turmeric Raman spectral peaks were unidentifiable in turmeric-white turmeric mixtures. However, IR spectra of turmeric-Sudan Red and turmeric-white turmeric samples provided discrete identifier peaks for both the adulterants. Partial least squares regression models were developed using IR spectra for each mixture type. The models estimated Sudan Red and white turmeric concentrations with correlation coefficients of 0.97 and 0.95, respectively. Priority should be given to developing an IR imaging system and incorporating it with Raman system to simultaneously measure of food samples for detection of adulterants., Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2020 Elsevier Ltd. All rights reserved.)

Despite continuing and burgeoning interest in americium (Am) coordination chemistry in recent years, investigations of the electronic structures and bonding chemistry of high oxidation state americium complexes and their implications for minor actinide separation remain relatively less explored to date. Here, we used density functional theory (DFT) to create high oxidation states of americium but experimentally feasible models of Am(V) and Am(VI) complexes of phenanthroline ligand (DAPhen) as [AmO 2 (L)] 1+/2+ and [AmO 3 (L)] 1+ (L = 2,9-bis[( N , N -dimethyl)-carbonyl]-1,10-phenanthroline (oxo-DAPhen, L O ) and 2,9-bis[( N , N -dimethyl)-thio-carbonyl]-1,10-phenanthroline (thio-DAPhen, L S )), meanwhile comparing these with [UO 2 (L)] 2+ . On the basis of the calculations, the Am(V) and Am(VI) oxidation state are thermodynamically feasible and can be stabilized by DAPhen ligands. From a comparative study, the strength of thio-DAPhen in the separation of high oxidation state Am emerges better than does oxo-DAPhen, which relates to the nature, energy level, and spatial arrangement of their frontier orbitals. This study provides fundamental knowledge toward understanding the transuranic separations processes, which has implications in designing new, more selective extraction processes for the separation of Am from curium (Cm) as well as lanthanide.

Non-small-cell lung cancer (NSCLC) is one of the most common human malignancies. Amentoflavone (AF) is one of bioflavonoid compounds isolated from Selaginella tamariscina Spring. This study was designed to examine the effect of AF on NSCLC. Our results indicated that AF decreased cell viability of both H1299 and H358 cells. Colony formation assay also showed that AF was able to suppress the anchorage-independent growth of NSCLC cells. AF also triggered cell cycle arrest by downregulating cyclin D1, CDK4, and CDK6. The pro-apoptotic activity of AF was confirmed by Hoechst staining and flow cytometry. The effect of AF on activation of caspase-3, upregulation of Bax, and downregulation of Bcl-2 was examined by western blot. The anti-growth and pro-apoptotic activities of AF were further validated in xenograft murine model. iTRAQ assay showed that cancerous inhibitor of PP2A (CIP2A) expression was markedly downregulated by AF treatment in H1299 cells. In addition, qRT-PCR and western blot also showed that AF was able to dose-dependently inhibit CIP2A expression. Meanwhile, the activity of protein phosphatase 2A (PP2A) was enhanced by AF treatment. The mRNA and protein expression of CIP2A as well as PP2A activity in xenograft tumor tissue were examined, which indicated that the in vivo anticancer activity of AF was associated with downregulation of CIP2A and reactivation of PP2A. Moreover, our results showed that the anti-growth and pro-apoptotic activities of AF were augmented by CIP2A knockdown and attenuated by ectopic CIP2A expression. Our results indicated that AF exhibited anticancer activity in NSCLC by targeting CIP2A. Anat Rec, 302:2201-2210, 2019. © 2019 American Association for Anatomy., (© 2019 American Association for Anatomy.)

Raman imaging has been proven to be a powerful analytical technique for the characterization and visualization of chemical components in a range of products, particularly in the food and pharmaceutical industries. The conventional backscattering Raman imaging technique for the spatial analysis of a deep layer suffers from the presence of intense fluorescent and Raman signals originating from the surface layer which mask the weaker subsurface signals. Here, we demonstrated the application of a new reflection amplifying method using a background mirror as a sample holder to increase the Raman signals from a deep layer. The approach is conceptually demonstrated on enhancing the Raman signals from the subsurface layer. Results show that when bilayer samples are scanned on a reflection mirror, the average signals increase 1.62 times for the intense band at 476 cm -1 of starch powder, and average increases of 2.04 times (for the band at 672 cm -1 ) for a subsurface layer of high Raman sensitive melamine powder under a 1 mm thick teflon sheet. The method was then applied successfully to detect noninvasively the presence of small polystyrene pieces buried under a 2 mm thick layer of food powder (a case of powdered food adulteration) which otherwise are inaccessible to conventional backscattering Raman imaging. In addition, the increase in the Raman signal to noise ratio when measuring samples on a mirror is an important feature in many applications where high-throughput imaging is of interest. This concept is also applicable in an analogous manner to other disciplines, such as pharmaceutical where the Raman signals from deeper zones are typically, substantially diluted due to the interference from the surface layer.

Background : Gradient temperature Raman spectroscopy (GTRS) applies the continuous temperature gradients utilized in differential scanning calorimetry (DSC) to Raman spectroscopy, providing a new means for rapid high throughput material identification and quality control. Methods : Using 20 Mb three-dimensional data arrays with 0.2 °C increments and first/second derivatives allows complete assignment of solid, liquid and transition state vibrational modes. The entire set or any subset of the any of the contour plots, first derivatives or second derivatives can be utilized to create a graphical standard to quickly authenticate a given source. In addition, a temperature range can be specified that maximizes information content. Results : We compared GTRS and DSC data for five commercial fish oils that are excellent sources of docosahexaenoic acid (DHA; 22:6n-3) and eicosapentaenoic acid (EPA; 20:5n-3). Each product has a unique, distinctive response to the thermal gradient, which graphically and spectroscopically differentiates them. We also present detailed Raman data and full vibrational mode assignments for EPA and DHA. Conclusion : Complex lipids with a variety of fatty acids and isomers have three dimensional structures based mainly on how structurally similar sites pack. Any localized non-uniformity in packing results in discrete "fingerprint" molecular sites due to increased elasticity and decreased torsion.

The space pose of fruits is necessary for accurate detachment in automatic harvesting. This study presents a novel pose estimation method for sweet pepper detachment. In this method, the normal to the local plane at each point in the sweet-pepper point cloud was first calculated. The point cloud was separated by a number of candidate planes, and the scores of each plane were then separately calculated using the scoring strategy. The plane with the lowest score was selected as the symmetry plane of the point cloud. The symmetry axis could be finally calculated from the selected symmetry plane, and the pose of sweet pepper in the space was obtained using the symmetry axis. The performance of the proposed method was evaluated by simulated and sweet-pepper cloud dataset tests. In the simulated test, the average angle error between the calculated symmetry and real axes was approximately 6.5°. In the sweet-pepper cloud dataset test, the average error was approximately 7.4° when the peduncle was removed. When the peduncle of sweet pepper was complete, the average error was approximately 6.9°. These results suggested that the proposed method was suitable for pose estimation of sweet peppers and could be adjusted for use with other fruits and vegetables.

Spectroscopic techniques for food quality analysis are limited to surface inspections and are highly affected by the superficial layers (skin or packaging material) of the food samples. The ability of spatially offset Raman spectroscopy (SORS) to obtain chemical information from below the surface of a sample makes it a promising candidate for the non-destructive analysis of the quality of packaged food. In the present study, we developed a line-scan SORS technique for obtaining the Raman spectra of packaged-food samples. This technique was used to quantify butter adulteration with margarine through two different types of packaging. Further, the significant commercial potential of the developed technique was demonstrated by its being able to discriminate between ten commercial varieties of butter and margarine whilst still in their original, unopened packaging. The results revealed that, while conventional backscattering Raman spectroscopy cannot penetrate the packaging, thus preventing its application to the quality analysis of packaged food, SORS analysis yielded excellent qualitative and quantitative analyses of butter samples. The partial least-square regression analysis predictive values for the SORS data exhibit correlation coefficient values of 0.95 and 0.92, associated with the prediction error 3.2 % and 3.9 % for cover-1 & 2, respectively. The developed system utilizes a laser line (ca. 14-cm wide) that enables the simultaneous collection of a large number of spectra from a sample. Thus, by averaging the spectra collected for a given sample, the signal-to-noise ratio of the final spectrum can be enhanced, which will then have a significant effect on the multivariate data analysis methods used for qualitative and/or qualitative analyses. This recently presented line-scan SORS technique could be applied to the development of high-throughput and real-time analysis techniques for determining the quality and authenticity various packaged agricultural products.

The potential adulteration of foodstuffs has led to increasing concern regarding food safety and security, in particular for powdered food products where cheap ground materials or hazardous chemicals can be added to increase the quantity of powder or to obtain the desired aesthetic quality. Due to the resulting potential health threat to consumers, the development of a fast, label-free, and non-invasive technique for the detection of adulteration over a wide range of food products is necessary. We therefore report the development of a rapid Raman hyperspectral imaging technique for the detection of food adulteration and for authenticity analysis. The Raman hyperspectral imaging system comprises of a custom designed laser illumination system, sensing module, and a software interface. Laser illumination system generates a 785 nm laser line of high power, and the Gaussian like intensity distribution of laser beam is shaped by incorporating an engineered diffuser. The sensing module utilize Rayleigh filters, imaging spectrometer, and detector for collection of the Raman scattering signals along the laser line. A custom-built software to acquire Raman hyperspectral images which also facilitate the real time visualization of Raman chemical images of scanned samples. The developed system was employed for the simultaneous detection of Sudan dye and Congo red dye adulteration in paprika powder, and benzoyl peroxide and alloxan monohydrate adulteration in wheat flour at six different concentrations (w/w) from 0.05 to 1%. The collected Raman imaging data of the adulterated samples were analyzed to visualize and detect the adulterant concentrations by generating a binary image for each individual adulterant material. The results obtained based on the Raman chemical images of adulterants showed a strong correlation (R>0.98) between added and pixel based calculated concentration of adulterant materials. This developed Raman imaging system thus, can be considered as a powerful analytical technique for the quality and authenticity analysis of food products.

The activation of ammonia by cerium atom has been investigated in solid argon using infrared spectroscopy and density functional theoretical calculations. The results reveal that the spontaneous formation of CeNH 3 complex on annealing is the initial step in the reactions of cerium atoms with ammonia. The CeNH 3 complexes rearrange to generate the inserted HCeNH 2 molecules on irradiation. A "triplet-singlet" spin conversion occurs along the reaction path in which HCeNH 2 ( 3 A″) isomerizes into H 2 CeNH ( 1 A'). The H 2 CeNH molecules finally decompose to yield HCeN + H 2 upon photolysis. The periodic trend and differences for the M + NH 3 (M = Ti, Zr, Hf, Ce, Th) systems are discussed on the basis of the present and previous works. DFT calculations predict that the most stable ground state for HHfNH 2 and HThNH 2 is singlet due to the stronger relativistic effects in Hf and Th atoms, while that for HTiNH 2 , HZrNH 2 , and HCeNH 2 is triplet. Besides, the H 2 -elimination process is different for Ce and M (Ti, Zr, Hf, Th) cases.

Therapeutic and subtherapeutic use of veterinary drugs has increased the risk of residue contamination in animal food products. Antibiotics such as tetracycline are used for mastitis treatment of lactating cows. Milk expressed from treated cows before the withdrawal period has elapsed may contain tetracycline residue. This study developed a simple surface-enhanced Raman spectroscopic (SERS) method for on-site screening of tetracycline residue in milk and water. Six batches of silver colloid nanoparticles were prepared for surface enhancement measurement. Milk-tetracycline and water-tetracycline solutions were prepared at seven concentration levels (1000, 500, 100, 10, 1, 0.1, and 0.01 ppm) and spiked with silver colloid nanoparticles. A 785 nm Raman spectroscopic system was used for spectral measurement. Tetracycline vibrational modes were observed at 1285, 1317 and 1632 cm -1 in water-tetracycline solutions and 1322 and 1621 cm -1 (shifted from 1317 and 1632 cm -1 , respectively) in milk-tetracycline solutions. Tetracycline residue concentration as low as 0.01 ppm was detected in both the solutions. The peak intensities at 1285 and 1322 cm -1 were used to estimate the tetracycline concentrations in water and milk with correlation coefficients of 0.92 for water and 0.88 for milk. Results indicate that this SERS method is a potential tool that can be used on-site at field production for qualitative and quantitative detection of tetracycline residues., Competing Interests: The authors declare no conflict of interest.

Despite its biochemical importance, a complete Raman analysis of arachidonic acid (AA, 20:4n-6) has never been reported. Gradient temperature Raman spectroscopy (GTRS) applies the temperature gradients utilized in differential scanning calorimetry (DSC) to Raman spectroscopy, providing a straightforward technique to identify molecular rearrangements that occur near and at phase transitions. Herein we utilize the GTRS technique for AA and 1-18:0, 2-20:4n-6 phosphatidyl choline (AAPC) from cryogenic to mammalian body temperatures. 20Mb three-dimensional data arrays with 0.2°C increments and first/second derivatives allowed complete assignment of solid, liquid and transition state vibrational modes. The AA DSC shows a large exothermic peak at -60°C indicating crystallization or a similar major structural change. No exothermic peak of this magnitude was observed in six other unsaturated lipids (DHA, n-3DPA, n-6DPA, LA, ALA, OA). Melting in AA occurs over a large range: (-60 to -35°C): very large frequency offsets and intensity changes correlate with premelting initiating circa -60°C, followed by melting (-37°C). Novel, unique 3D structures for both molecules reveal that AA is not symmetric as a free fatty acid, and it changes significantly when in the sn-2 phospholipid position. Further, different CH and CH 2 sites are unequally elastic and nonequivalent., (Copyright © 2017 Elsevier Ltd. All rights reserved.)

A high-throughput Raman chemical imaging method was developed for direct inspection of benzoyl peroxide (BPO) mixed in wheat flour. A 5 W, 785 nm line laser (240 mm long and 1 mm wide) was used as a Raman excitation source in a push-broom Raman imaging system. Hyperspectral Raman images were collected in a wavenumber range of 103-2881 cm -1 from dry wheat flour mixed with BPO at eight concentrations (w/w) from 50 to 6400 ppm. A sample holder with a sampling volume of 150 × 100 × 2 mm 3 was used to present a thin layer (2 mm thick) of the powdered sample for line-scan image acquisition with a spatial resolution of 0.2 mm. A baseline correction method based on adaptive iteratively reweighted penalized least squares was used to remove the fluctuating fluorescence signals from the wheat flour. To isolate BPO particles from the flour background, a simple thresholding method was applied to the single-band fluorescence-free images at a unique Raman peak wavenumber (i.e., 1001 cm -1 ) preselected for the BPO detection. Chemical images were created to detect and map the BPO particles. Limit of detection for the BPO was estimated in the order of 50 ppm, which is on the same level with regulatory standards. Pixel concentrations were calculated from the percentages of the BPO pixels in the chemical images. High correlation was found between the pixel concentrations and the mass concentrations of the BPO, indicating that the Raman chemical imaging method can be used for quantitative detection of the BPO mixed in the wheat flour.

The bacterial infection of seeds is one of the most important quality factors affecting yield. Conventional detection methods for bacteria-infected seeds, such as biological, serological, and molecular tests, are not feasible since they require expensive equipment, and furthermore, the testing processes are also time-consuming. In this study, we use the Raman hyperspectral imaging technique to distinguish bacteria-infected seeds from healthy seeds as a rapid, accurate, and non-destructive detection tool. We utilize Raman hyperspectral imaging data in the spectral range of 400-1800 cm -1 to determine the optimal band-ratio for the discrimination of watermelon seeds infected by the bacteria Acidovorax citrulli using ANOVA. Two bands at 1076.8 cm -1 and 437 cm -1 are selected as the optimal Raman peaks for the detection of bacteria-infected seeds. The results demonstrate that the Raman hyperspectral imaging technique has a good potential for the detection of bacteria-infected watermelon seeds and that it could form a suitable alternative to conventional methods., Competing Interests: The authors declare no conflict of interest.

The laser induced breakdown spectroscopy (LIBS) technique is an effective method to detect material composition by obtaining the plasma emission spectrum. The overlapping peaks in the spectrum are a fundamental problem in the qualitative and quantitative analysis of LIBS. Based on a curve fitting method, this paper studies an error compensation method to achieve the decomposition and correction of overlapping peaks. The vital step is that the fitting residual is fed back to the overlapping peaks and performs multiple curve fitting processes to obtain a lower residual result. For the quantitative experiments of Cu, the Cu-Fe overlapping peaks in the range of 321-327 nm obtained from the LIBS spectrum of five different concentrations of CuSO 4 ·5H 2 O solution were decomposed and corrected using curve fitting and error compensation methods. Compared with the curve fitting method, the error compensation reduced the fitting residual about 18.12-32.64% and improved the correlation about 0.86-1.82%. Then, the calibration curve between the intensity and concentration of the Cu was established. It can be seen that the error compensation method exhibits a higher linear correlation between the intensity and concentration of Cu, which can be applied to the decomposition and correction of overlapping peaks in the LIBS spectrum.

The United States Pharmacopeial Convention has led an international collaborative project to develop a toolbox of screening methods and reference standards for the detection of milk powder adulteration. During the development of adulterated milk powder reference standards, blending methods used to combine melamine and milk had unanticipated strong effects on the near-infrared (NIR) spectrum of melamine. The prominent absorbance band at 1468 nm of melamine was retained when it was dry-blended with skim milk powder but disappeared in wet-blended mixtures, where spray-dried milk powder samples were prepared from solution. Analyses using polarized light microscopy, Raman spectroscopy, dielectric relaxation spectroscopy, X-ray diffraction, and mass spectrometry indicated that wet blending promoted reversible and early Maillard reactions with lactose that are responsible for differences in melamine NIR spectra between wet- and dry-blended samples. Targeted detection estimates based solely on dry-blended reference standards are likely to overestimate NIR detection capabilities in wet-blended samples as a result of previously overlooked matrix effects arising from changes in melamine hydrogen-bonding status, covalent complexation with lactose, and the lower but more homogeneous melamine local concentration distribution produced in wet-blended samples. Techniques used to incorporate potential adulterants can determine the suitability of milk reference standards for use with rapid detection methods.

Docosahexaenoic acid (DHA, 22:6n-3) is exclusively utilized in fast signal processing tissues such as retinal, neural and cardiac. N-3 docosapentaenoic acid (n-3DPA, 22:5n-3), with just one less double bond, is also found in the marine food chain yet cannot substitute for DHA. Gradient temperature Raman spectroscopy (GTRS) applies the temperature gradients utilized in differential scanning calorimetry (DSC) to Raman spectroscopy, providing a straightforward technique to identify molecular rearrangements that occur near and at phase transitions. Herein we apply GTRS and both conventional and modulated DSC to n-3DPA and DHA from -100 to 20°C. Three-dimensional data arrays with 0.2°C increments and first derivatives allowed complete assignment of solid, liquid and transition state vibrational modes. Melting temperatures n-3DPA (-45°C) and DHA (-46°C) are similar and show evidence for solid-state phase transitions not seen in n-6DPA (-27°C melt). The C6H2 site is an elastic marker for temperature perturbation of all three lipids, each of which has a distinct three dimensional structure. N-3 DPA shows the spectroscopic signature of saturated fatty acids from C1 to C6. DHA does not have three aliphatic carbons in sequence; n-6DPA does but they occur at the methyl end, and do not yield the characteristic signal. DHA appears to have uniform twisting from C6H2 to C12H2 to C18H2 whereas n-6DPA bends from C12 to C18, centered at C15H2. For n-3DPA, twisting is centered at C6H2 adjacent to the C2-C3-C4-C5 aliphatic moiety. These molecular sites are the most elastic in the solid phase and during premelting., (Copyright © 2017 Elsevier B.V. All rights reserved.)

Non-destructive subsurface detection of encapsulated, coated, or seal-packaged foods and pharmaceuticals can help prevent distribution and consumption of counterfeit or hazardous products. This study used a Spatially Offset Raman Spectroscopy (SORS) method to detect and identify urea, ibuprofen, and acetaminophen powders contained within one or more (up to eight) layers of gelatin capsules to demonstrate subsurface chemical detection and identification. A 785-nm point-scan Raman spectroscopy system was used to acquire spatially offset Raman spectra for an offset range of 0 to 10 mm from the surfaces of 24 encapsulated samples, using a step size of 0.1 mm to obtain 101 spectral measurements per sample. As the offset distance was increased, the spectral contribution from the subsurface powder gradually outweighed that of the surface capsule layers, allowing for detection of the encapsulated powders. Containing mixed contributions from the powder and capsule, the SORS spectra for each sample were resolved into pure component spectra using self-modeling mixture analysis (SMA) and the corresponding components were identified using spectral information divergence values. As demonstrated here for detecting chemicals contained inside thick capsule layers, this SORS measurement technique coupled with SMA has the potential to be a reliable non-destructive method for subsurface inspection and authentication of foods, health supplements, and pharmaceutical products that are prepared or packaged with semi-transparent materials.

Milk is a vulnerable target for economically motivated adulteration. In this study, a line-scan high-throughput Raman imaging system was used to authenticate milk powder. A 5 W 785 nm line laser (240 mm long and 1 mm wide) was used as a Raman excitation source. The system was used to acquire hyperspectral Raman images in a wave number range of 103-2881 cm - 1 from the skimmed milk powder mixed with two nitrogen-rich adulterants (i.e., melamine and urea) at eight concentrations (w/w) from 50 to 10,000 ppm. The powdered samples were put in sample holders with a surface area of 150 ×100 mm and a depth of 2 mm for push-broom image acquisition. Varying fluorescence signals from the milk powder were removed using a correction method based on adaptive iteratively reweighted penalised least squares. Image classifications were conducted using a simple thresholding method applied to single-band fluorescence-corrected images at unique Raman peaks selected for melamine (673 cm - 1 ) and urea (1009 cm - 1 ). Chemical images were generated by combining individual binary images of melamine and urea to visualise identification, spatial distribution and morphological features of the two adulterant particles in the milk powder. Limits of detection for both melamine and urea were estimated in the order of 50 ppm. High correlations were found between pixel concentrations (i.e., percentages of the adulterant pixels in the chemical images) and mass concentrations of melamine and urea, demonstrating the potential of the high-throughput Raman chemical imaging method for the detection and quantification of adulterants in the milk powder.

We analyzed the unsaturated fatty acids oleic (OA, 18:1n-9) and linoleic (LA, 18:2n-3), and a 3:1 LA:OA mixture from -100 to 50 °C with continuous gradient temperature Raman spectroscopy (GTRS). The 20 Mb three-dimensional data arrays with 0.2 °C increments and first/second derivatives allowed rapid, complete assignment of solid, liquid, and transition state vibrational modes. For OA, large spectral and line width changes occurred in the solid state γ to α transition near -4 °C, and the melt (13 °C) over a range of only 1 °C. For LA, major intensity reductions from 200 to 1750 cm -1 and some peak shifts marked one solid state phase transition at -50 °C. A second solid state transition (-33 °C) had minor spectral changes. Large spectral and line width changes occurred at the melt transition (-7 °C) over a narrow temperature range. For both molecules, melting initiates at the diene structure, then progresses towards the ends. In the 3:1 LA:OA mixture, some less intense and lower frequencies present in the individual lipids are weaker or absent. For example, modes assignable to C8 rocking, C9H-C10H wagging, C10H-C11H wagging, and CH3 rocking are present in OA but absent in LA:OA. Our data quantify the concept of lipid premelting and identify the flexible structures within OA and LA, which have characteristic vibrational modes beginning at cryogenic temperatures.