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Observations of NO_2 and O_3 during Thunderstorm Activity Using Visible Spectroscopy 被引量:1
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作者 D.B.Jadhav A.L.Londhe S.Bose 《Advances in Atmospheric Sciences》 SCIE CAS CSCD 1996年第3期359-374,共16页
Simultaneous observations for the total column densities of NO2,O3 and H2O were carried on using the portable Spectrometer (438-450 nm and 400-450 nm) and the visible Spectrometer (544.4-628 nm) during premonsoon thun... Simultaneous observations for the total column densities of NO2,O3 and H2O were carried on using the portable Spectrometer (438-450 nm and 400-450 nm) and the visible Spectrometer (544.4-628 nm) during premonsoon thunderstorms and embedded hail storm activity at Pune (18°32'N & 73°51'E),India.These observations confirm the fact that there is an increase in O3 and NO2 column densities during thunderstorms.The increase in O3 was observed following onset of thunderstorm,while the increase in NO2 was observed only after the thunder flashes occur.This implies that the production mechanisms for O3 and NO2 in thunderstorm are different.The observed column density of NO,value (1 to 3×1017molecules cm-2) during thunderstorm activity is 10 to 30 times higher than the value (1×10th molecules cm-2) of a normal day total column density.The spectrometric observations and observations of thunder flashes by electric field meter showed that 6.4×1025molecules/flash of NO2 are produced.The increased to-oil column density of ozone during thunderstorm period is 1.2 times higher than normal (clear) day ozone concentration.The multiple scattering in the clouds is estimated from H2O and O2 absorption bands in the visible spectral region Considering this effect the calculated amount of ozone added in the global atmosphere due to thunderstorm activity is 0.26 to 0 52 DU,and the annual production of ozone due to thunderstorm activity is of the order of 4.02×10 molecules/year The annual NO2 production may be of the order of 2.02×1035molecules/year. 展开更多
关键词 visible spectroscopy THUNDERSTORM Ozone production NO2 production Atmospheric electricity Lightning flashes. Multiple scattering factor
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Visible and Near-Infrared Spectroscopy with Multi-Parameters Optimization of Savitzky-Golay Smoothing Applied to Rapid Analysis of Soil Cr Content of Pearl River Delta 被引量:3
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作者 Xiaowen Shi Lijun Yao Tao Pan 《Journal of Geoscience and Environment Protection》 2021年第3期75-83,共9页
Using visible and near-infrared (Vis-NIR) spectroscopy combined with partial least squares (PLS) regression, the rapid reagent-free analysis model for chromium (Cr) content in tideland reclamation soil in the Pearl Ri... Using visible and near-infrared (Vis-NIR) spectroscopy combined with partial least squares (PLS) regression, the rapid reagent-free analysis model for chromium (Cr) content in tideland reclamation soil in the Pearl River Delta, China was established. Based on Savitzky-Golay (SG) smoothing and PLS regression, a multi-parameters optimization platform (SG-PLS) covering 264 modes was constructed to select the appropriately spectral preprocessing mode. The optimal SG-PLS model was determined according to the prediction effect. The selected optimal parameters <em>d, p, m</em> and LV were 2, 6, 23 and 8, respectively. Using the validation samples that were not involved in modeling, the root mean square error (SEP<sub>V</sub>), relative root mean square error (R-SEP<sub>V</sub>) and correlation coefficients (R<sub>P, V</sub>) of prediction were 11.66 mg<span style="white-space:nowrap;">&middot;</span>kg<sup>-1</sup>, 10.7% and 0.722, respectively. The results indicated that the feasibility of using Vis-NIR spectroscopy combined with SG-PLS method to analyze soil Cr content. The constructed multi-parameters optimization platform with SG-PLS is expected to be applied to a wider field of analysis. The rapid detection method has important application values to large-scale agricultural production. 展开更多
关键词 Soil Heavy Metal CHROMIUM visible and Near-Infrared spectroscopy Rapid Reagent-Free Analysis Savitzky-Golay Smoothing
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Comparing simulated and experimental spectral line splitting in visible spectroscopy diagnostics in the HL-2A tokamak 被引量:1
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作者 吴静 杜永勤 +3 位作者 陈鹏 周航宇 侯玉梅 姚列明 《Plasma Science and Technology》 SCIE EI CAS CSCD 2023年第2期36-46,共11页
We established the passive-visible spectroscopy diagnostics(P-VSD)and active-VSD(A-VSD)spectral splitting models for the HL-2A tokamak.Spectral splitting due to the influence of electromagnetic fields on the spectra i... We established the passive-visible spectroscopy diagnostics(P-VSD)and active-VSD(A-VSD)spectral splitting models for the HL-2A tokamak.Spectral splitting due to the influence of electromagnetic fields on the spectra in VSD is studied.Zeeman splitting induced by the magnetic field(B)is used to distinguish reflected light overlap in the divertor for P-VSD.Stark splitting caused by the Lorentz electric field(E_(Lorentz))from the neutral beam injection particle’s interaction with the magnetic field(V_(beam)×B)is used to measure the safety factor q profile for A-VSD.We give a comparison and error analysis by fitting the experimental spectra with the simulation results.The distinguishing of edge(scrape-off layer and divertor)hydrogen/deuterium spectral lines and the q profile derived from the spectra provides a reference for HL-2M VSD. 展开更多
关键词 visible spectroscopy diagnostics stark splitting Zeeman splitting wavelength broaden
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Characterization on the Exfoliation Degree of Graphite Oxide into Graphene Oxide by UV-visible Spectroscopy 被引量:3
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作者 艾凡荣 ZHONG Yu +1 位作者 HU Xiaowu YAN Xiluan 《Journal of Wuhan University of Technology(Materials Science)》 SCIE EI CAS 2016年第3期515-518,共4页
The exfoliation degree of graphite oxide into graphene oxide plays an important role in the massive production method of reduced graphene oxide. It is significant to find a simple and feasible method to analyze the ex... The exfoliation degree of graphite oxide into graphene oxide plays an important role in the massive production method of reduced graphene oxide. It is significant to find a simple and feasible method to analyze the exfoliation degree of graphite oxide. In the present work, graphite oxide was synthesized by a modified Hummers method, and then graphene oxide colloids were obtained by exfoliation of graphite oxide dispersed in de-ionized water. UV-visible spectroscopy was used to characterize the absorption of the graphene oxide colloids, and the concentration of graphene oxide colloids indicated by absorption area of UV-visible spectra was studied. Results show that there is a relatively stable relationship between them, indicating that UV- visible spectroscopy is a potential method for analyzing the exfoliation degree of graphite oxide into graphene oxide. 展开更多
关键词 GRAPHENE graphene oxide graphene oxide colloids UV-visible spectroscopy
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Combined spatial frequency spectroscopy analysis with visible resonance Raman for optical biopsy of human brain metastases of lung cancers 被引量:1
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作者 Yan Zhou Cheng-Hui Liu +8 位作者 Yang Pu Binlin Wu Thien An Nguyen Gangge Cheng Lixin Zhou Ke Zhu Jun Chen Qingbo Li Robert R.Alfano 《Journal of Innovative Optical Health Sciences》 SCIE EI CAS 2019年第2期93-104,共12页
The purpose of this study is to examine optical spatial frequency spectroscopy analysis(SFSA)combined with visible resonance Raman(VRR)spectroscopic method,for thefirst time,to discriminate human brain metastases of l... The purpose of this study is to examine optical spatial frequency spectroscopy analysis(SFSA)combined with visible resonance Raman(VRR)spectroscopic method,for thefirst time,to discriminate human brain metastases of lung cancers adenocarcinoma(ADC)and squamous cell carcinoma(SCC)from normal tissues.A total of 31 label-free micrographic images of three type of brain tissues were obtained using a confocal micro-Raman spectroscopic system.VRR spectra of the corresponding samples were synchronously collected using excitation wavelength of 532 nm from the same sites of the tissues.Using SFSA method,the difference in the randomness of spatial frequency structures in the micrograph images was analyzed using Gaussian functionfitting.The standard deviations,calculated from the spatial frequencies of the micrograph images were then analyzed using support vector machine(SVM)classifier.The key VRR biomolecularfingerprints of carotenoids,tryptophan,amide II,lipids and proteins(methylene/methyl groups)were also analyzed using SVM classifier.All three types of brain tissues were identified with high accuracy in the two approaches with high correlation.The results show that SFSA–VRR can potentially be a dual-modal method to provide new criteria for identifying the three types of human brain tissues,which are on-site,real-time and label-free and may improve the accuracy of brain biopsy. 展开更多
关键词 Spatial frequency spectroscopy analysis(SFSA) visible resonance Raman(VRR) human brain metastatic lung cancer photomicrograph image support vector machine(SVM)
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Visible and Near-Infrared Spectroscopic Discriminant Analysis Applied to Identification of Soy Sauce Adulteration 被引量:1
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作者 Chunli Fu Jiemei Chen +1 位作者 Lifang Fang Tao Pan 《American Journal of Analytical Chemistry》 2022年第2期51-62,共12页
The identification of soy sauce adulteration can avoid fraud, and protect the rights and interests of producers and consumers. Based on two measurement models (1 mm, 10 mm), the visible and near-infrared (Vis-NIR) spe... The identification of soy sauce adulteration can avoid fraud, and protect the rights and interests of producers and consumers. Based on two measurement models (1 mm, 10 mm), the visible and near-infrared (Vis-NIR) spectroscopy combined with standard normal variate-partial least squares-discriminant analysis (SNV-PLS-DA) was used to establish the discriminant analysis models for adulterated and brewed soy sauces. Chubang soy sauce was selected as an identification brand (negative, 70). The adulteration samples (positive, 72) were prepared by mixing Chubang soy sauce and blended soy sauce with different adulteration rates. Among them, the “blended soy sauce” sample was concocted of salt water (NaCl), monosodium glutamate (C<sub>5</sub>H<sub>10</sub>NNaO<sub>5</sub>) and caramel color (C<sub>6</sub>H<sub>8</sub>O<sub>3</sub>). The rigorous calibration-prediction-validation sample design was adopted. For the case of 1 mm, five waveband models (visible, short-NIR, long-NIR, whole NIR and whole scanning regions) were established respectively;in the case of 10 mm, three waveband models (visible, short-NIR and visible-short-NIR regions) for unsaturated absorption were also established respectively. In independent validation, the models of all wavebands in the cases of 1 mm and 10 mm have achieved good discrimination effects. For the case of 1 mm, the visible model achieved the optimal validation effect, the validation recognition-accuracy rate (RAR<sub>V</sub>) was 99.6%;while in the case of 10 mm, both the visible and visible-short-NIR models achieved the optimal validation effect (RAR<sub>V</sub> = 100%). The detection method does not require reagents and is fast and simple, which is easy to promote the application. The results can provide valuable reference for designing small dedicated spectrometers with different measurement modals and different spectral regions. 展开更多
关键词 visible and Near-Infrared spectroscopy Soy Sauce Adulteration Identification Partial Least Squares-Discriminant Analysis Standard Normal Variate
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Visible and Near-Infrared Spectroscopic Discriminant Analysis Applied to Brand Identification of Wine 被引量:2
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作者 Sixia Liao Jiemei Chen Tao Pan 《American Journal of Analytical Chemistry》 2020年第2期104-113,共10页
High-end wine brand is made through the use of high-quality grape variety and yeast strain, and through a unique process. Not only is it rich in nutrients, but also it has a unique taste and a fragrant scent. Brand id... High-end wine brand is made through the use of high-quality grape variety and yeast strain, and through a unique process. Not only is it rich in nutrients, but also it has a unique taste and a fragrant scent. Brand identification of wine is difficult and complex because of high similarity. In this paper, visible and near-infrared (NIR) spectroscopy combined with partial least squares discriminant analysis (PLS-DA) was used to explore the feasibility of wine brand identification. Chilean Aoyo wine (2016 vintage) was selected as the identification brand (negative, 100 samples), and various other brands of wine were used as interference brands (positive, 373 samples). Samples of each type were randomly divided into the calibration, prediction and validation sets. For comparison, the PLS-DA models were established in three independent and two complex wavebands of visible (400 - 780 nm), short-NIR (780 - 1100 nm), long-NIR (1100 - 2498 nm), whole NIR (780 - 2498 nm) and whole scanning (400 - 2498 nm). In independent validation, the five models all achieved good discriminant effects. Among them, the visible region model achieved the best effect. The recognition-accuracy rates in validation of negative, positive and total samples achieved 100%, 95.6% and 97.5%, respectively. The results indicated the feasibility of wine brand identification with Vis-NIR spectroscopy. 展开更多
关键词 WINE BRAND IDENTIFICATION visible-Near Infrared spectroscopy Partial Least SQUARES DISCRIMINANT Analysis Waveband Selection
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The thermal and storage stability of bovine haemoglobin by ultraviolet-visible and circular dichroism spectroscopies 被引量:2
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作者 Ruchir Bhomia Vivek Trivedi +1 位作者 Nichola J.Coleman John C.Mitchell 《Journal of Pharmaceutical Analysis》 SCIE CAS 2016年第4期242-248,共7页
The effects of temperature,pH and long-term storage on the secondary structure and conformation changes of bovine haemoglobin(bHb) were studied using circular dichroism(CD) and ultraviolet-visible(UV-vis) spectr... The effects of temperature,pH and long-term storage on the secondary structure and conformation changes of bovine haemoglobin(bHb) were studied using circular dichroism(CD) and ultraviolet-visible(UV-vis) spectroscopies.Neural network software was used to deconvolute the CD data to obtain the fractional content of the five secondary structures.The storage stability of bHb solutions in pH 6,7 and8 buffers was significantly higher at 4 ℃ than at 23 ℃ for the first 3 days.A complete denaturation of bHb was observed after 40 days irrespective of storage temperature or pH.The bHb solutions were also exposed to heating and cooling cycles between 25 and 65 ℃ and structural changes were followed by UVvis and CD spectroscopies.These experiments demonstrated that α-helix content of bHb decreased steadily with the increasing temperature above 35 ℃ at all pH values.The loss in a-helicity and gain in random coil conformations was pH-dependent and the greatest under alkaline conditions.Furthermore,there was minimal recovery of the secondary structure content upon cooling to 25 ℃.The use of bHb as a model drug is very common and this study elucidates the significance of storage and processing conditions on its stability. 展开更多
关键词 Bovine haemoglobin Circular dichroism Thermal stability Storage stability Ultraviolet-visible spectroscopy
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Monitoring real time polymorphic transformation of sulfanilamide by diffuse reflectance visible spectroscopy
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作者 Tracy O.Ehiwe Bruce D.Alexander +2 位作者 John C.Mitchell Martin J.Snowden Laura J.Waters 《Journal of Pharmaceutical Analysis》 SCIE CAS 2016年第3期179-183,共5页
This study investigated the development of a novel approach to surface characterization of drug poly- morphism and the extension of the capabilities of this method to perform 'real time' in situ measure- ments. This... This study investigated the development of a novel approach to surface characterization of drug poly- morphism and the extension of the capabilities of this method to perform 'real time' in situ measure- ments. This was achieved using diffuse reflectance visible (DRV) spectroscopy and dye deposition, using the pH sensitive dye, thymol blue (TB). Two polymorphs, SFN-β and SFN-γ, of the drug substance sulfanilamide (SFN) were examined. The interaction of adsorbed dye with polymorphs showed different behavior, and thus reported different DRV spectra. Consideration of the acid/base properties of the morphological forms of the drug molecule provided a rationalization of the mechanism of differential coloration by indicator dyes. The kinetics of the polymorphic transformation of SFN polymorphs was monitored using treatment with TB dye and DRV spectroscopy. The thermally-induced transformation fitted a first-order solid-state kinetic model (R2=0.992), giving a rate constant of 2.43 × 10^- 2 s 1. 展开更多
关键词 Polymorphic transformation SULFANILAMIDE Diffuse reflectance visible spectroscopy Powder X-ray diffraction Differential scanning calorimetry
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Interaction between DNA with Complex of Eu^(3+)-Rutin by UV-Visible Spectroscopy and Electrochemistry
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作者 Kang Jingwan Wu Haixia Zhuo Ling Zeng Hongjuan Lu Xiaoquan 《Journal of Rare Earths》 SCIE EI CAS CSCD 2005年第4期I0009-I0009,共1页
The interaction of Eu^3+-rutin with CT DNA was studied by UV-visible spectroscopy and electrochemistry. All experimental results indicate that the complex binds to DNA by the electrostatic mode and the groove binding... The interaction of Eu^3+-rutin with CT DNA was studied by UV-visible spectroscopy and electrochemistry. All experimental results indicate that the complex binds to DNA by the electrostatic mode and the groove binding mode. Information such as intrinsic binding costant ( k = 1. 426 × 104 mol·L^-1 ), and binding numbers ( n = 2), were determined by cyclic vohammetry and differential pulse vohammetry at glass carbon electrode. Interaction between Eu^3+ with rutin was also studied by UV-visible spectroscopy. 展开更多
关键词 Eu^3 +-rutin complex CTDNA ELECTROCHEMISTRY UV-visible spectroscopy rare earths
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Determination of the Biodiesel Content in Petrodiesel/Biodiesel Blends: A Method Based on Uv-Visible Spectroscopy and Chemometrics Tools
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作者 Armando Guerrero Francisco Anguebes +4 位作者 Mepivoseth Castelán Victorino Morales Ismael León José C. Zavala Atl V. Córdova 《American Journal of Analytical Chemistry》 2013年第6期273-276,共4页
In this work, we developed an analytical method based on UV-visible spectroscopy to determine the concentration of biodiesel from African palm in blends of petrodiesel. Seventy-five samples with biodiesel concentratio... In this work, we developed an analytical method based on UV-visible spectroscopy to determine the concentration of biodiesel from African palm in blends of petrodiesel. Seventy-five samples with biodiesel concentrations between 0-100 wt% were prepared. The spectral fingerprints that were obtained from the analysis of the samples by UV-visible spectroscopy were used to build predictive model using PLS regression. The predictive ability of the models was evaluated through statistical parameters: the standard error of calibration (SEC), the standard error of validation (SEV), the correlation coefficient of calibration (r Cal) and validation (r Val), the ratio (SEC/SEV), the coefficient of determination R2, the paired data Student’s t-test, cross-validation and external validation. The results indicate that the PLS model predicts the concentration of biodiesel from African palm with high precision in mixtures with petrodiesel. The method developed in this study can be applied to determine the concentration of biodiesel African palm in mixtures of petrodiesel in a more rapid and economical way. Moreover, this method has less analytical errors and is more environmentally friendly than the conventional methods. 展开更多
关键词 AFRICAN PALM Petrodiesel/Biodiesel BLENDS Regression Model PLS spectroscopy UV-visible
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Spectroscopic and Electrochemical Studies of the Interaction Between Fuchsin Basic and DNA
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作者 YANG Tao WANG Zeng-Jian +1 位作者 JIAO Kui LI Qing-Jun 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 2006年第3期292-296,共5页
Visible spectroscopic and electrochemical methods were used to study the interactions between DNA and fuchsin basic(FB). FB has an irreversible electro-oxidation peak in 5 mmol/L Tris-HCl buffer solution at pH = 7.4... Visible spectroscopic and electrochemical methods were used to study the interactions between DNA and fuchsin basic(FB). FB has an irreversible electro-oxidation peak in 5 mmol/L Tris-HCl buffer solution at pH = 7.4 on a glassy carbon electrode(GCE). After adding certain concentration of dsDNA, the oxidation peak current of FB decreases, but the peak potential hardly changes. The visible absorption spectroscopic study shows that the binding mode of FB to dsDNA is intercalative binding and electrostatic binding when the ratio of the concentration of dsDNA to FB is smaller than 0. 2, and anew substance, which produces a new absorption peak, is obtained via a covalent binding between dsDNA and FB apart from intercalative binding and electrostatic binding when the ratio of the concentration of dsDNA to FB is larger than 0. 2. The visible absorption spectra varies no longer when the ratio of the concentration of dsDNA'to FB is larger than 1.5. A mean binding ratio of dsDNA to FB was determined to be 1.4: 1, suggesting that two complexes FB-dsDNA and FB-2dsDNA be formed. The interaction between FB and ssDNA was only electrostatic binding. The more powerful interaction of FB with dsDNA than with ssDNA may be applied for the recognition of dsDNA and ssDNA, and in DNA biosensor as hybridization indicator. 展开更多
关键词 Fuchsin basic DNA visible absorption spectroscopy Cyclic voltammetry INTERACTION
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Spectroscopic Analysis of Expired and Pure Melmet
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作者 R. Kayalvizhi M.Sri Vidhya Rubini +1 位作者 A.Christy Ferdinand G. Meenakshi 《Journal of Minerals and Materials Characterization and Engineering》 2012年第4期427-435,共9页
Spectroscopy is a perfect analyzer to find the elements of all matter. The application of spectroscopy has been used to interpret the effect of antibiotics and other medicines after its life duration. This has been st... Spectroscopy is a perfect analyzer to find the elements of all matter. The application of spectroscopy has been used to interpret the effect of antibiotics and other medicines after its life duration. This has been studied by using the diabetics tablet melmet, expired for an year, to visualize the changes physically and chemically [1-3]. It has been observed that the occurrence of changes in color and reduction of smell and also the formation of new peaks and shift by XRD and UV, FTIR characterization respectively [4]. 展开更多
关键词 UV Ultraviolet–visible spectroscopy FTIR - FOURIER Transform Infrared spectroscopy XRD X-ray diffraction DSC - Differential Scanning CALORIMETRY
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Effect of head model on Monte Carlo modeling of spatial sensitivity distribution for functional near-infrared spectroscopy
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作者 Ting Li Yan Li +2 位作者 Yunlong Sun Meixue Duan Liyuan Peng 《Journal of Innovative Optical Health Sciences》 SCIE EI CAS 2015年第5期77-85,共9页
Modeling Light propagation within human head to deduce spatial sensitivity distribution(SSD)is important for Near-infrared spectroscopy(NIRS)/imaging(NIRI)and diffuse correlation tomography.Lots of head models have be... Modeling Light propagation within human head to deduce spatial sensitivity distribution(SSD)is important for Near-infrared spectroscopy(NIRS)/imaging(NIRI)and diffuse correlation tomography.Lots of head models have been used on this issue,including layered head model,artificial simplified head model,MRI slices described head model,and visible human head model.Hereinto,visible Chinese human(VCH)head model is considered to be a most faithful presentation of anatomical structure,and has been highlighted to be employed in modeling light propagation.However,it is not practical for all researchers to use VCH head models and actually increasing number of people are using magnet resonance imaging(MRI)head models.Here,all the above head models were simulated and compared,and we focused on the effect of using di®erent head models on predictions of SSD.Our results were in line with the previous reports on the effect of cerebral cortex folding geometry.Moreover,the in fluence on SSD increases with thefidelity of head models.And surprisingly,the SSD percentages in scalp and gray matter(region of interest)in MRI head model were found to be 80%and 125%higher than in VCH head model.MRI head models induced nonignorable discrepancy in SSD estimation when compared with VCH head model.This study,as we believe,is the first to focus on comparison among full serials of head model on estimating SSD,and provided quantitative evidence for MRI head model users to calibrate their SSD estimation. 展开更多
关键词 visible chinese human functional near-infrared spectroscopy Monte Carlo simulation head model spatial sensitivity distribution
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Molecular interactions between anticancer drugs and iodinated contrast media: An in vitro spectroscopic study
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作者 Ryoichi Ishii Hiromu Mori +5 位作者 Kenji Matsumura Norio Hongo Hiro Kiyosue Shunro Matsumoto Takeshi Yoshimi Seiji Ujiie 《Journal of Biomedical Science and Engineering》 2012年第1期24-33,共10页
Purpose: The purpose of this study is to assess molecular interactions between several anticancer drugs and an iodinated contrast medium by Fourier transform infrared spectroscopy (FT-IR) and ultraviolet-visible spect... Purpose: The purpose of this study is to assess molecular interactions between several anticancer drugs and an iodinated contrast medium by Fourier transform infrared spectroscopy (FT-IR) and ultraviolet-visible spectroscopy (UV-Vis). Materials and Methods: Iopamidol (IPM) was used as an iodinated contrast medium, and mitomycin C (MTI), epirubicin hydrochloride (EPI), cisplatin (CDDP), 5-fluorouracil (5FU), irinotecan hydrochloride (CPT11), gemcitabine hydrochloride (dFdC), carboplatin (CBDCA), oxaliplatin (1OHP), paclitaxel hydrochloride (TAX) and docetaxel trihydrate (TXT) were used as anticancer drugs. For FT-IR, the purified IPM was mixed stoichiometrically with each anticancer drug as well as with a combination of MTI and EPI. After measuring each separated sample and the mixtures, the spectra of the mixtures were compared with the spectra of the sum of pure samples or the combination. For UV-Vis, IPM and anticancer drugs were dissolved in pure water;subsequently for the titration experiments, the mixtures were prepared by varying the molar ratio. IR absorption corresponds to stretching vibrations between atoms having covalent bonding, whereas UV-Vis spectra depend on molecular dynamics and shapes. Both UV-Vis and IR spectra change when there are molecular interactions such as aromatic ring stacking and hydrogen bonding. Result: IPM exhibited molecular interactions with MTI, EPI, CDDP, dFdC, CBDCA, 1OHP, TAX and TXT, as well as with the combination of MTI and EPI on FT-IR. However, molecular interactions were not observed on UV-Vis. Conclusion: Several anticancer drugs have molecular interactions with IPM, which could be clinically utilized for superselective intraarterial infusion chemotherapy. 展开更多
关键词 BLAST Molecular Interactions ANTICANCER Drugs Iodinated Contrast Medium FOURIER Transform Infrared (FT-IR) spectroscopy Ultraviolet-visible (UV-Vis) spectroscopy
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Spectroscopic Electrochemical Properties and DFT Calculation of 1-Aryltriazenes
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作者 Insa Seck Mohamed Lamine Sall +3 位作者 Atoumane Ndiaye Samba Fama Ndoye Lalla Aïcha Ba Matar Seck 《International Journal of Organic Chemistry》 2023年第4期109-128,共20页
Electrochromic materials are of great interest for their potential in eyewear protection and data storage devices, as they change colors in response to electrochemical switching. While many of the systems currently us... Electrochromic materials are of great interest for their potential in eyewear protection and data storage devices, as they change colors in response to electrochemical switching. While many of the systems currently used are based on inorganic materials, organic materials such as triazenes have emerged as viable alternatives due to their unique properties, including optical properties. Triazenes are a class of organic compounds with three consecutive nitrogen atoms in an acyclic arrangement, and they have been used for a variety of applications in medicinal and synthetic chemistry. However, the effects of solvents on the UV-visible absorption spectrum of triazenes have not been fully investigated. The neutral molecules of 3,3-diisopropyl-1-phenyltriazene and 1-(4-chlorophenyl)-3-cyclopentyltriazene in acetonitrile, the UV-visible spectra corresponded respectively to HOMO → LUMO transitions with a large maximum absorption at 299.74 nm (4.1364 eV) and 299.57 nm (4.1387 eV) and the most intense oscillator strength (f = 0.6988) and (f = 0.7372). These results suggest that the electronic transitions of the compounds are highly influenced by the nature of the substituents on the triazene unit, as well as the solvent used in the experiment. The redox couple 0.92 and -0.44 V/Ag/AgCl is attributed to the phenyl group. Compound III showed an oxidation and reduction peak respectively -0.27 and -0.8 V/Ag/AgCl attributed to the phenyl molecule. The study concluded that all three compounds were electroactive and exhibited reversible characteristics with oxidizing/reducing couples. This study aims to contribute to research on the optical properties of triazenes compounds and the application of quantum chemical calculation methods for understanding their molecular structures. By investigating the solute-solvent interactions occurring in the solvation shell of the solutes, we aim to gain insights into the effects of solvents on the UV-visible absorption spectrum of triazenes. Our findings may have implications for the development of functionalized triazenes as potential electrochromic materials. 展开更多
关键词 TRIAZENES UV-visible spectroscopy ELECTROCHEMICAL DFT Calculations
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基于可见光谱结合神经网络算法快速鉴别特级初榨橄榄油
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作者 袁媛 张晋 《光谱学与光谱分析》 SCIE EI CAS CSCD 北大核心 2024年第10期2973-2980,共8页
随着中国经济的不断繁荣,人民对物质生活水平提出了更高的要求,预防疾病、改善身体功能的食品成为当前消费市场的“热点”。油脂能提供人体所必需的能量,食用油是人类获取油脂的主要途径之一,而高品质植物油含有对人体健康更有益的物质... 随着中国经济的不断繁荣,人民对物质生活水平提出了更高的要求,预防疾病、改善身体功能的食品成为当前消费市场的“热点”。油脂能提供人体所必需的能量,食用油是人类获取油脂的主要途径之一,而高品质植物油含有对人体健康更有益的物质,例如单不饱和脂肪酸、多酚、角鲨烯、维生素E等营养物质。由于采用物理冷榨工艺,特级初榨橄榄油几乎保留了其橄榄果中所有的营养物质,油酸含量高达70%。因此,虽然作为一种“舶来品”,特级初榨橄榄油进入中国市场后一直是植物油市场中的“宠儿”,其价格也明显高于市场上的普通植物油。在利益的驱动下,特级初榨橄榄油的制假贩假现象屡禁不止,制假贩假的手段也不断更新迭代,从而造成国内橄榄油市场假冒伪劣产品屡禁不止,掺假的油品不仅会对消费者的生命财产造成伤害,而且也会影响合法经营者的生产和销售,扰乱销售市场,破坏市场秩序,影响民众对特级初榨橄榄油的认可度。为实现特级初榨橄榄油掺伪量的快速、准确、低成本地检测,提出一种基于广义回归神经网络结合紫外可见光谱实现植物油定性定量分析方法。广义回归神经网络在学习速度和非线性映射能力上表现出色,且扩散因子是其网络的唯一优化参数,不需要反向传播和反复迭代。与其他检测技术相比,紫外可见光谱技术在检测周期、稳定性、低维护成本等方面具有压倒性优势。通过两种方法的联用在植物油定性鉴别中实现了100%的判别,在特级初榨橄榄油掺伪定量检测中实现了判定系数R2优于0.98875,均方根误差RMSE优于0.03833的结果。研究结果表明,该模型在植物油种类鉴别及特级初榨橄榄油掺伪定量检测中表现出优秀的预测能力。 展开更多
关键词 定性定量 植物油 特级初榨橄榄油 紫外可见光谱 广义回归神经网络
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基于可见/近红外光谱和函数型线性回归模型的成熟期苹果可溶性固形物含量预测
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作者 黄华 刘亚 +4 位作者 马毅航 向思函 何佳宁 王诗婷 郭俊先 《光谱学与光谱分析》 SCIE EI CAS CSCD 北大核心 2024年第7期1905-1912,共8页
可溶性固形物含量(SSC)是反映苹果品质和成熟度的重要指标,能够用于苹果品质分析和成熟度预测。以新疆阿克苏冰糖心红富士苹果为研究对象,从果实膨大定形期至完熟期,以3d等间隔周期采摘样本,采集其380~1110nm的可见/近红外光谱,测定其S... 可溶性固形物含量(SSC)是反映苹果品质和成熟度的重要指标,能够用于苹果品质分析和成熟度预测。以新疆阿克苏冰糖心红富士苹果为研究对象,从果实膨大定形期至完熟期,以3d等间隔周期采摘样本,采集其380~1110nm的可见/近红外光谱,测定其SSC,共552个样品。然后,利用基函数平滑方法将采集的可见/近红外光谱离散数据转化为光谱曲线,即函数型数据,并以可见/近红外光谱曲线、一阶导曲线、二阶导曲线为函数型解释变量,SSC为标量响应变量,分别建立函数型线性回归模型。为了验证和分析模型的性能,根据原始光谱离散数据,经过移动平滑、一阶导和二阶导预处理后,分别建立偏最小二乘回归(PLSR)、核支持向量机(KSVM)、随机森林(RF)、梯度提升树(GBM)和深度神经网络(DeepNN)。结果表明,在建立的18个模型中,针对训练集,PLSR-dNIR模型、KSVM-dNIR模型、RF-dNIR模型、GBM-dNIR模型和Deep NN-d2NIR模型都优于FunLR-NIR模型、FunLR-dNIR模型、FunLR-d2NIR模型,且Deep NN-dNIR模型最优(r_(c)=0.9996,R_(c)^(2)=0.9986,RMSEC=0.0740,RPDC=27.4366);针对测试集,FunLR-NIR模型、FunLR-dNIR模型、FunLR-d2NIR模型均优于其他所有模型,且FunLR-NIR模型最优(r_(v)=0.9534,R_(v)^(2)=0.9077,RMSEV=0.5856,RPDV=3.3017)。综合训练集和测试集的结果来看,核支持向量机模型、随机森林模型、梯度提升树模型和深度神经网络模型容易过拟合,而函数型线性回归模型具有更好的普适性。此外,从三个函数型线性回归模型(FunLR-NIR模型、FunLR-dNIR模型、FunLR-d2NIR模型)的预测效果看,模型均具有良好的鲁棒性和较高的预测精度。试验结果表明,结合可见/近红外光谱技术与函数型数据分析构建的函数型线性回归模型,可成功、有效地实现成熟期苹果的可溶性固形物含量预测。 展开更多
关键词 苹果 可溶性固形物含量 可见/近红外光谱 函数型数据分析 函数型线性回归模型
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基于鞍山式铁矿成像光谱的融合算法研究
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作者 毛亚纯 文杰 +4 位作者 曹旺 丁瑞波 王世佳 付艳华 徐梦圆 《光谱学与光谱分析》 SCIE EI CAS CSCD 北大核心 2024年第9期2620-2625,共6页
铁矿资源是我国经济发展和社会进步的物质基础。在铁矿开采过程中,快速精准地确定铁矿品位,对矿山开采决策及经济效益具有重要影响。高光谱成像技术具有影像覆盖范围广、精度高等优势,已广泛应用于矿石分类及成分反演等领域。然而目前... 铁矿资源是我国经济发展和社会进步的物质基础。在铁矿开采过程中,快速精准地确定铁矿品位,对矿山开采决策及经济效益具有重要影响。高光谱成像技术具有影像覆盖范围广、精度高等优势,已广泛应用于矿石分类及成分反演等领域。然而目前高光谱成像传感器的波段范围主要为可见短近红外(Vis-SWIR)和近红外(NIR)两类,且两类数据多为独立获取,缺乏连续性,采用单一数据所建模型的精度往往偏低。因此融合多传感器所获光谱数据,可有效解决单一传感器波段范围小、包含目标特征波段少等问题,提高基于高光谱成像技术的铁矿品位反演精度。使用Pika L与Pika NIR-320高光谱成像仪,分别在Vis-SWIR与NIR两个波段范围内采集鞍山式铁矿的成像光谱数据,提出了基于互信息(MI)的光谱串联融合方法,该方法首先对两组光谱数据进行预处理,然后对处理后的数据进行互信息计算以此对光谱数据进行串联融合。最后分别以Vis-SWIR、NIR以及基于不同波段串联融合的光谱数据为数据源,建立RBF神经网络品位反演模型,并以融合前后光谱数据所建模型的准确性与精度为融合算法有效性的判别指标。结果表明,光谱数据串联融合后所建模型的准确性与精度高于单独使用Vis-SWIR、NIR光谱数据所建模型的准确性与精度。与基于其余波段串联融合的光谱数据相比,在基于互信息计算得出的959.89nm处串联融合后光谱数据所建模型的准确性与精度最高,R2为0.88,RPD为2.97,RMSE为4.464,MAE为3.32。该研究针对多传感器光谱融合提出了一种新思路,对成像光谱技术应用于铁矿品位反演具有现实指导意义。 展开更多
关键词 鞍山式铁矿 光谱融合 互信息 可见光-近红外光谱 径向基函数
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基于多成熟度光谱信息融合的阿森泰克苹果品质预测模型研究 被引量:1
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作者 吴莎莎 王振杰 +5 位作者 江梦薇 兰维杰 屠康 李晏 袁栋栋 潘磊庆 《食品工业科技》 CAS 北大核心 2024年第7期294-305,共12页
不同成熟度的阿森泰克苹果品质变化大,会显著影响采后贮藏与销售效益。本研究以江苏宿迁四个成熟阶段的阿森泰克苹果为研究对象,首先利用主成分分析(principal component analysis,PCA)和线性判别分析(linear discriminant analysis,LDA... 不同成熟度的阿森泰克苹果品质变化大,会显著影响采后贮藏与销售效益。本研究以江苏宿迁四个成熟阶段的阿森泰克苹果为研究对象,首先利用主成分分析(principal component analysis,PCA)和线性判别分析(linear discriminant analysis,LDA)分析其色泽(L^(*)、a^(*)、b^(*)值)、硬度(firmness,FI)、可溶性固形物(soluble solid content,SSC)、可滴定酸(titratable acidity,TA)、水分含量(moisture content,MC)、干物质(dry matter content,DMC)的变化规律;同时,基于可见-近红外(visible and near-infrared,Vis-NIR)与近红外(nearinfrared,NIR)光谱技术结合连续投影(successiveprojectionsalgorithm,SPA)、竞争性自适应重加权(competitive adaptive reweighted sampling,CARS)、无信息变量消除(uninformative variable elimination,UVE)算法进行相关特征变量筛选,基于偏最小二乘(partial least squares,PLS)与支持向量机(support vector machine,SVM)建立阿森泰克苹果品质预测模型。结果表明,SSC、a^(*)、L^(*)、b^(*)对不同成熟度阿森泰克苹果的聚类贡献率较高,510~680、1170~1270、2300 nm为高相关度特征波段。SPA-PLS、SPA-SVM模型能很好地预测不同成熟度阿森泰克的L^(*)、b^(*)、a^(*)值,相对预测偏差(relative percent deviation,RPD)均高于3.00,CARS-PLS模型可以很好地预测SSC,RPD为3.19,但FI、TA、MC、DMC的SPA-PLS模型预测精度相对较低,RPD分别为2.27、2.21、2.32、2.42。研究结果证明Vis-NIR和NIR光谱方法能够预测不同成熟度阿森泰克苹果品质,为阿森泰克苹果采收管理与质量安全控制提供技术参考。 展开更多
关键词 阿森泰克苹果 可见-近红外光谱 近红外光谱 成熟度 品质
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