查看更多>>摘要：A new near-infrared fluorescence probe was developed and synthesized for detection of hydrogen peroxide (H2O2) in vitro and in vivo. Synthesized from IR-783, the probe DBIS was designed to connect 4-(Bromomethyl)benzeneboronic acid pinacol ester as the recognizing moiety to the stable hemicyanine skeleton. Reaction of probe DBIS with H2O2 would result in the oxidation of phenylboronic acid pinacol ester, and thereby release the near-infrared fluorophore HXIS. The background signal of probe DBIS is very low, which is necessary for sensitive detection. Compared with the existing probes for detecting H2O2, the proposed probe DBIS shows excellent optical performance in vitro and in vivo, high selectivity, high sensitivity and good water solubility, as well as near-infrared fluorescence emission 708 nm, with a low detection limit of 0.12 mu M. Furthermore, probe DBIS is low cytotoxic, cell membrane permeable, and its applicability has been shown to visualize endogenous H2O2 in mice. In addition, it is the first time that paper chips have been used as carrier to detect H2O2 through fluorescence signals instead of the traditional liquid phase detection mode of fluorescent probes. These superior characteristics of the probe make it have great application potential in biological systems or in vivo related research. (C) 2021 Elsevier B.V. All rights reserved.
查看更多>>摘要：In clinical and forensic investigations, accurate post-mortem diagnosis of the pathological degree of myocardial infarction (MI) is critical. However, because of the observer variability, the diagnosis cannot be made objectively. Many studies have shown that Fourier transform infrared (FTIR) microspectroscopy is non-invasive, observer-independent, and label-free when analyzing biological tissues. In this study, we used FTIR microspectroscopy in combination with intelligent algorithms to identify the pathological phases in human infarcted cardiac tissues, including ischemia, necrotic, granulation, and fibrotic stages. First, a comparison of infrared spectra corresponding to infarcted tissue pathological categories revealed various spectral properties. The results of unsupervised principal component analysis (PCA) revealed a clear distinction between these four pathological stages and the normal stage. Then, to identify these five stages, an automatic artificial neural network (ANN) classifier was effectively created. Finally, two-dimensional pseudo-color images of two infarcted cardiac tissue sections visualized via the ANN classifier showed great agreement with their histological images. These findings demonstrate that FTIR microspectroscopy has the potential for the post-mortem evaluation of the pathological degree of MI. (C) 2021 Elsevier B.V. All rights reserved.
查看更多>>摘要：The quality of wheat kernels is critical to ensure crop yields. However, in actual breeding work, unsound kernels are scarce compared to healthy kernels. Limited data sets or unbalanced data sets make it difficult for many algorithms to accurately identify kernels in different states. A novel method based on deep convolutional generative adversarial network (DCGAN) and near-infrared hyperspectral imaging technology was proposed to identify unsound wheat kernels in this paper. Three classifiers, convolutional neural network (CNN), support vector machine (SVM) and decision tree (DT) were used. After expanding the samples, the results showed that the accuracy of the test set of the DT model increased from 51.67% to 80.83%, a total increase of 29.16%. And the CNN and SVM models increased by 8.34% and 14.17% respectively. This demonstrated that the DCGAN method had the ability to generate reliable data samples for unbalanced data sets for improving the performance of the classifier. On this basis, the training samples are further expanded for improving the performance of the classifier. The results showed that CNN model gained the most from incremental data, and its accuracy rate had been continuously improved from 79.17% to 96.67%, a total increase of 17.50%. This also demonstrated that the DCGAN method had the ability to expand a limited data set. In general, the joint model based on DCGAN and CNN combined with hyperspectral imaging technology had a good prospect in the identification of unsound kernels. (C) 2021 Elsevier B.V. All rights reserved.
查看更多>>摘要：Silicon quantum dots (SiQDs) synthesized based on 3-aminopropyltrimethoxysilane (ATPMS) as silicon source were used to detect the activity of lactate dehydrogenase (LDH) through changes of fluorescence intensity of SiQDs. In this system, the fluorescence of SiQDs was first quenched by nicotinamide adenine dinucleotide (NADH), and then recovered with the addition of LDH, as NADH was consumed by catalytic reaction of LDH. A linear calibration chart of LDH is obtained in the range of 0.77-385 U/mL. The assay displays high selectivity towards LDH detection, and was successfully applied to the analysis of LDH in human serum samples. This assay has great prospects for the diagnosis and prognosis of various diseases, especially melanoma. (C) 2021 Elsevier B.V. All rights reserved.
查看更多>>摘要：Terahertz (THz) time-domain spectroscopic (TDS) and imaging techniques have been recognized as important tools in recent times for non-contact and non-destructive evaluation of materials, such as, food, pharmaceuticals, and other composite materials of interest. The application of the THz-TDS technique in both material identification and quantification, however, involves the analyses of extremely complex response of the constituents of these composite materials. For a spectroscopist, therefore, it is essential to consider certain critical spectroscopic parameters while acquiring the spectroscopic data using THzTDS. In this work, using sorbic acid, a widely used preservative in processed food as the typical sample for the spectroscopic measurements, we have systematically investigated the impact of all these critical factors on the spectroscopic identification, quantification, and repeatability of the same. We observed that any sample inhomogeneity or clusters formed inside the composite pellet of the sorbic acid mixed with Teflon during pellet preparation can lead to false spectral responses, depending on the choice of spectroscopic probing point on the sample and number of spectroscopic averages. Furthermore, we analyzed the THz-TDS acquisition in frequency-domain and noted the effect of pellet thickness and sample concentration on the resultant frequency bandwidth and absorption features. Besides THz spectroscopists, a clear understanding of these aspects addressed in this present work, will also assist material engineers in selecting optimum concentration and weight towards formulating advanced composites. (C) 2021 Elsevier B.V. All rights reserved.
查看更多>>摘要：Acccurate identification whether red tide has ithyotoxicity is very significant for microalgae monitoring. In order to realize the rapid and non-destructive detection of ichthyotoxic red tide algae, a detection method combining three-dimensional (3D) fluorescence spectrum and particle swarm optimization support vector machine (PSO-SVM) was developed to monitor the ichthyotoxic red tide algae with cell concentrations from 10(4) cells/mL to 10(6) cells/mL. The contour maps contracted form three-dimensional fluorescence spectra of six common species of ichthyotoxic algae and eight common species of nonichthyotoxic algae,which are analyzed to select the optimal emission and excitation wavelength span. The new feature data are acquired by using the emission spectrum data at 480 nm and 510 nm excitation wavelengths. The new feature data are used as the input of particle swarm optimization support vector machine to establish the optimal classification model of ichthyotoxic algae, which achieves an classification accuracy of 100% for the test set. The optimal classification model is successfully applied to identify the ichthyotoxicity of different algae including Heterosigma akashiwo, Chattonella marina, Phaeocystis globosa, Prorocentrum donghaiense, Karenia dunnii, Isoscelina galbana, Isosceles globosa and Skeletonema costatum. (C) 2021 Elsevier B.V. All rights reserved.
查看更多>>摘要：Paraquat is a highly effective herbicide and widely used in agricultural production. However, paraquat residue is harmful for human health and can cause irreversible hazard. Thus, it is crucial for monitoring of paraquat residues. In this paper, an efficient SERS platform based on cactus-inspired nanoparticles is proposed for sensitive detection of paraquat. The cactus-liked nanoparticles obtained from one-pot stepwise reduction method possess multiple spiny structures and can produce abundant hot spots, resulting in remarkable SERS performance. SEM, TEM, UV-vis and Raman tests were conducted to characterize and optimize the morphology of cactus-liked nanoparticles under different preparation conditions. The synthesis mechanism and corresponding parameters influence mechanism of cactus-liked nanoparticles were explored in detail. Optimized substrate exhibited a high sensitivity with the detectable concentration of crystal violet (CV) down to 10(-9) M and an excellent reproducibility proved by SERS mapping. Furthermore, it behaved good linear relationship with a correlation coefficient (R-2) of 96.89% between Raman intensities and concentrations of paraquat, which indicates the SERS substrate prepared with cactus-liked nanoparticles could offer a great potential for identification of paraquat. (C) 2021 Elsevier B.V. All rights reserved.
查看更多>>摘要：The isomers cannabidiol (CBD) and D9-tetrahydrocannabinol (THC) can both be extracted from cannabis. We use density functional theory to study the Raman activity spectra, frontier molecular orbitals, and molecular electrostatic potentials of CBD, THC, and their respective gold complexes. A "selectivity enhancement" phenomenon for the spectral peaks at frequencies of 1144 cm(-1) and 1553 cm(-1) in the Raman spectrum of the CBD-Aun complex, and at frequencies of 865 cm(-1), 1335 cm(-1), and 1553 cm(-1) in the Raman spectrum of the THC-Au-n complex, was observed and explained. The frontier molecular orbital energy gaps of CBD and THC are 5.4085 eV and 5.4461 eV, respectively, indicating that CBD is more likely to react than THC. The CBD/THC-Au complexes had the strongest chemical activities and greater charge transfer effects with an Au-3 cluster. The most electronegative sites of CBD and THC were found from molecular electrostatic potential (MEP) mapping. It is assumed that these sites are the adsorption sites of the CBD/THC molecules and gold surface. The MEP of the CBD/THC complexes also demonstrates the charge transfer effect between CBD/THC and Au. Both the "selectivity" phenomenon in the Raman activity spectra of the complex and the above assumption are explained by a surface selection rule. The conformation of the CBD/THC molecules on the gold surface are determined, showing that CBD is adsorbed vertically through the resorcinol structure while THC is adsorbed vertically through the tetrahydropyran and benzene ring. (C) 2021 Elsevier B.V. All rights reserved.
查看更多>>摘要：alpha-Glucosidase is one of the main enzymes causing elevated blood glucose, and Coreopsis tinctoria extract can be used as a natural inhibitor of alpha-Glucosidase. Therefore, a new method was proposed for predicting the inhibitory activity on alpha-Glucosidase of Coreopsis tinctoria extract based on near infrared spectroscopy. The absorbance of the inhibitory system was measured by ultraviolet spectroscopy, which was used to study the inhibitory activity on alpha-glucosidase of Coreopsis tinctoria extract. The near infrared spectra of the solid samples were collected. By selecting spectral preprocessing and optimizing spectral bands, a rapid prediction model of the inhibitory activity was established by partial least squares regression. The root mean square error of cross-validation (RMSECV), correlation coefficient (R) value and the ratio of prediction to deviation (RPD) value were used as indicators of the evaluation model. The near infrared spectrum model was established by combining the best spectral preprocessing of the continuous wavelet transform (CWT) and the best spectral band. The root mean square error of cross-validation (RMSECV) of this model was 0.815%, the correlation coefficient (R) value was 0.942, and the ratio of prediction to deviation (RPD) was 3.0. The root mean square error of prediction (RMSEP) of the model by prediction set was 0.819%, the correlation coefficient (R) value was 0.950, and the RPD was 3.2. The model shows that the fitting relationship between the predicted inhibition value and the reference inhibition value of the near infrared spectral model is good. The results showed that there was a good correlation between near infrared spectroscopy and the inhibitory activity of Coreopsis tinctoria extract. Thus, the established model was robust and effective and could be used for rapid quantification of alpha-Glucosidase inhibitory activity. The prediction method is simple and rapid, and can be extended to study the inhibition of other medicinal plants. (C) 2021 Published by Elsevier B.V.
查看更多>>摘要：In recent years there has been interest in incorporating substituted 1,4-naphthoquinones (NQs) into the A l binding site in photosystem I (PSI) photosynthetic protein complexes. This interest in part stems from the considerably altered bioenergetics of electron transfer that occur in PSI with such substitutions. Time resolved FTIR studies of PSI complexes with disubstituted NQs incorporated have and currently are being undertaken, and with this in mind it is worth considering FTIR absorption spectra of these disubstituted NQs in solution. Here we present FTIR absorbance spectra for 2-bromo-3-methyl-1,4-naphthoquinone (BrMeNQ), 2-chloromethyl-3-methyl-1,4-naphthoquinone (CMMeNQ) and 2-ethylthio-3-methyl-1,4-naphthoquinone (ETMeNQ) in tetrahydrofuran (THF). The FTIR spectra of these di-substituted naphthoquinones (NQs) were compared to FTIR spectra of 2-methyl-3-phytyl-1,4-naphthoquinone [phylloquinone (PhQ)], 2,3-dimethyl-1,4-naphthoquinone (DMNQ), and 2-methyl-1,4-naphthoquinone (2MNQ). To aid in the assignment of bands in the experimental spectra, density functional theory (DFT) based vibrational frequency calculations for all the substituted NQs in solution were undertaken. The calculated and experimental spectra agree well. By calculating normal mode potential energy distributions, unambiguous quantitative band assignments were made. The calculated and experimental spectra together make predictions about what may be observable in time resolved FTIR difference spectra obtained using PSI with the different NQs incorporated. Time resolved FTIR difference spectra are presented that support these predictions. (C) 2021 Elsevier B.V. All rights reserved.
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