With the development of the hyperspectral remote sensing technique,extensive chemical weathering profiles have been identified on Mars.These weathering sequences,formed through precipitation-driven leaching processes,...With the development of the hyperspectral remote sensing technique,extensive chemical weathering profiles have been identified on Mars.These weathering sequences,formed through precipitation-driven leaching processes,can reflect the paleoenvironments and paleoclimates during pedogenic processes.The specific composition and stratigraphic profiles mirror the mineralogical and chemical trends observed in weathered basalts on Hainan Island in south China.In this study,we investigated the laboratory reflectance spectra of a 53-m-long drilling core of a thick basaltic weathering profile collected from Hainan Island.We established a quantitative spectral model by combining the genetic algorithm and partial least squares regression(GA-PLSR)to predict the chemical properties(SiO2,Al2O3,Fe2O3)and index of laterization(IOL).The entire sample set was divided into a calibration set of 25 samples and a validation set of 12 samples.Specifically,the GA was used to select the spectral subsets for each composition,which were then input into the PLSR model to derive the chemical concentration.The coefficient of determination(R2)values on the validation set for SiO2,Al2O3,Fe2O3,and the IOL were greater than 0.9.In addition,the effects of various spectral preprocessing techniques on the model accuracy were evaluated.We found that the spectral derivative treatment boosted the prediction accuracy of the GA-PLSR model.The improvement achieved with the second derivative was more pronounced than when using the first derivative.The quantitative model developed in this work has the potential to estimate the contents of similar weathering basalt products,and thus infer the degree of alteration and provide insights into paleoclimatic conditions.Moreover,the informative bands selected by the GA can serve as a guideline for designing spectral channels for the next generation of spectrometers.展开更多
To develop near-infrared （NIR） reflectance spectroscopic methods for the quantitative analysis of cefoperazone sodium/ sulbactam sodium from different manufacturers for injection powder medicaments. Various powders ...To develop near-infrared （NIR） reflectance spectroscopic methods for the quantitative analysis of cefoperazone sodium/ sulbactam sodium from different manufacturers for injection powder medicaments. Various powders of cefoperazone sodium/ sulbactam sodium were directly analyzed by non-destructive NIR reflectance spectroscopy using the spectrometer EQUINOX55. Two quantitative methods via integrating sphere （IS） and fiberoptic probe （FOP） models were explored from 6 batches of commercial samples and 42 batches of laboratory samples at a content ranging from 30% to 70% for cefoperazone and 60% to 20% for sulbactam. The root mean square errors of cross validation （RMSECV） and the root mean square errors of prediction （RMSEP） of IS were 1.79% and 2.85%, respectively, for cefoperazone sodium, and were 1.86% and 3.08%, respectively, for sulbactam sodium; and those of FOP were 2.93% and 2.92%, respectively, for cefoperazone sodium, and were 2.23% and 3.01%, respectively, for sulbactam sodium. Based on the ICH guidelines and Ref. 12, the quantitative models were then evaluated in terms of specificity, linearity, accuracy, precision, robustness and model transferability. The non-destructive quantitative NIR methods used in this study are applicable for rapid analysis of injectable powdered drugs from different manufacturers.展开更多
[Objective] This study was conducted to establish a near-infrared diffuse reflectance spectroscopy of Guizhou Aspidistra plants. [Method] Twenty three batch- es of Guizhou Aspidistra plants including A. chishuiensis, ...[Objective] This study was conducted to establish a near-infrared diffuse reflectance spectroscopy of Guizhou Aspidistra plants. [Method] Twenty three batch- es of Guizhou Aspidistra plants including A. chishuiensis, A. spinula, A. Caespitosa, A. sichuanensis, A. ebianensis, A. retusa, A. guizhouensis and A. liboensis were subjected to drying, pulverization and sieving and then directly determined for near- infrared reflectance spectrums; and the plants in this genus were classified by clus- ter analysis and principal component analysis （PCA）. [Result] The near-infrared re- flectance spectrums of the 23 batches of Guizhou Aspidistra plants showed very high similarity. The spectrums were processed by first derivative method, and the spectral range of 4 000-7 500 cm-1 was selected as the analytical range. Cluster analysis and PCA were employed to mass spectrum variables of plants in Aspidis- tra, fewer new variables became the linear combination of primary variables, and small differences between different varieties were enlarged, thereby facilitating intu- itive classification of plants in this genus. [Conclusion] Near-infrared diffuse re- flectance spectroscopy is nondestructive and rapid for determination of solid sam- pies, and provides a new method for the classification of Guizhou Aspidistra plants combined by information processing techniques.展开更多
[Objective] The aim was to build an evaluation method rapidly identifying wheat drought tolerance with near infrared diffuse reflectance spectroscopy. [Method] In the research, 36 wheat varieties in 2007-2009 were cho...[Objective] The aim was to build an evaluation method rapidly identifying wheat drought tolerance with near infrared diffuse reflectance spectroscopy. [Method] In the research, 36 wheat varieties in 2007-2009 were chosen and drought-tolerance degrees of wheat were graded and identified according to Winter-wheat Drought Tol- erance Evaluation Technical Standards （GB/T 21127-2007）, and harvest wheat grains underwent spectrum collection, with a full-spectrum analyzer, to establish a database. [Result] Based on qualitative analysis and full-spectrum correlation research, the coef- ficient of determination （RSQ） and cross-validation coefficient of determination （1-VR） were concluded at 0.697 5 and 0.600 2, showing near-infrared diffuse reflectance spectroscopy is of significant differences among wheat varieties and of significant or extremely significant correlation with drought-tolerance indices. [Conclusion] The re- search indicates that to evaluate drought-tolerance of wheat with near-infrared diffuse reflectance spectroscopy is a rapid and feasible way, which is simple, convenient without damages on grains, and of practical values for construction wheat drought-tol- erance evaluation index system and identification of breeding materials.展开更多
Near infrared reflectance spectroscopy （NIRS）, a non-destructive measurement technique, was combined with partial least squares regression discrimiant analysis （PLS-DA） to discriminate the transgenic （TCTP and mi...Near infrared reflectance spectroscopy （NIRS）, a non-destructive measurement technique, was combined with partial least squares regression discrimiant analysis （PLS-DA） to discriminate the transgenic （TCTP and mi166） and wild type （Zhonghua 11） rice. Furthermore, rice lines transformed with protein gene （OsTCTP） and regulation gene （Osmi166） were also discriminated by the NIRS method. The performances of PLS-DA in spectral ranges of 4 000-8 000 cm-1 and 4 000-10 000 cm-1 were compared to obtain the optimal spectral range. As a result, the transgenic and wild type rice were distinguished from each other in the range of 4 000-10 000 cm-1, and the correct classification rate was 100.0% in the validation test. The transgenic rice TCTP and mi166 were also distinguished from each other in the range of 4 000-10 000 cm-1, and the correct classification rate was also 100.0%. In conclusion, NIRS combined with PLS-DA can be used for the discrimination of transgenic rice.展开更多
Partial least squares（PLS）,back-propagation neural network（BPNN）and radial basis function neural network（RBFNN）were respectively used for estalishing quantative analysis models with near infrared（NIR）diffuse r...Partial least squares（PLS）,back-propagation neural network（BPNN）and radial basis function neural network（RBFNN）were respectively used for estalishing quantative analysis models with near infrared（NIR）diffuse reflectance spectra for determining the contents of rifampincin（RMP）,isoniazid（INH）and pyrazinamide（PZA）in rifampicin isoniazid and pyrazinamide tablets.Savitzky-Golay smoothing,first derivative,second derivative,fast Fourier transform（FFT）and standard normal variate（SNV）transformation methods were applied to pretreating raw NIR diffuse reflectance spectra.The raw and pretreated spectra were divided into several regions,depending on the average spectrum and RSD spectrum.Principal component analysis（PCA）method was used for analyzing the raw and pretreated spectra in different regions in order to reduce the dimensions of input data.The optimum spectral regions and the models＇ parameters were chosen by comparing the root mean square error of cross-validation（RMSECV）values which were obtained by leave-one-out cross-validation method.The RMSECV values of the RBFNN models for determining the contents of RMP,INH and PZA were 0.00288,0.00226 and 0.00341,respectively.Using these models for predicting the contents of INH,RMP and PZA in prediction set,the RMSEP values were 0.00266,0.00227 and 0.00411,respectively.These results are better than those obtained from PLS models and BPNN models.With additional advantages of fast calculation speed and less dependence on the initial conditions,RBFNN is a suitable tool to model complex systems.展开更多
[Objective] This study aimed to establish an identification system for drought-resistance in wheat by using near-infrared diffuse reflectance spectroscopy. [Method] In 2006-2007, 36 wheat varieties with different drou...[Objective] This study aimed to establish an identification system for drought-resistance in wheat by using near-infrared diffuse reflectance spectroscopy. [Method] In 2006-2007, 36 wheat varieties with different drought resistance were selected and were classified according to their drought resistance grades determined by the Technical Specification of Identification and Evaluation for Drought Resistance in Wheat （GB/T 21127-2007）. In addition, the harvested wheat seed samples were spectrally analyzed with FOSS NIRSystems5000 near-infrared spectrum analyzer for grain quality （full spectrum analyzer） and then the forecasted regression equations were established. [Result] After the establishment of a database and validation, dis- criminated functions were obtained. The determination coefficient （RSQ） and coeffi- cients of determination for cross validation （1-VR） in the discriminant function built with seed samples from water stress area were 0.846 0 and 0.781 8, respectively, which indicated that the consistency between drought resistance and spectral charac- teristics in wheat varieties was good, and there was high correlation between the near-infrared diffuse reflectance spectra of seeds and the drought resistance in wheat. [Conclusiou] Under water stress condition, it is feasible to establish a conve- nient, rapid and no-damage identification system for the drought resistance in wheat by using the near-infrared diffuse reflectance spectrum technique to scan wheat seeds.展开更多
Using 128 bulk-kernel samples of inbred lines and hybrids, a study was conducted toinvestigate the feasibility and method of measuring protein and starch contents inintact seeds of maize by near infrared reflectance s...Using 128 bulk-kernel samples of inbred lines and hybrids, a study was conducted toinvestigate the feasibility and method of measuring protein and starch contents inintact seeds of maize by near infrared reflectance spectroscopy (NIRS). The chemometricalgorithms of partial least square (PLS) regression was used. The results indicated thatthe calibration models developed by the spectral data pretreatment of firstderivative+multivariate scattering correction within the spectral region of 10000-4000cm-1, and first derivative + straight line subtraction in 9000-4000cm-1 were thebest for protein and starch, respectively. All these models yielded coefficients ofdetermination of calibration (R2cal) above 0.97, while R2cv and R2val of cross and externalvalidation ranged from 0.92 to 0.95, respectively; however, the root of mean squareerrors of calibration, cross and external validation (RMSEE, RMSECV and RMSEP) werebelow 1(ranged 0.3-0.7),respectively. This study demonstrated that it is feasible touse NIRS as a rapid, accurate, and none-destructive technique to predict protein andstarch contents of whole kernel in the maize quality improvement program.展开更多
Background： The ability of near-infrared reflectance spectroscopy（NIRS） to determine the digestible energy（DE）and metabolizable energy（ME） content of corn fed to growing pigs was tested. One hundred and sevente...Background： The ability of near-infrared reflectance spectroscopy（NIRS） to determine the digestible energy（DE）and metabolizable energy（ME） content of corn fed to growing pigs was tested. One hundred and seventeen corn samples, comprising different planting regions and varieties were collected from all over China in a three-year period. The samples were randomly split into a calibration set（n = 88） and a validation set（n = 29）. The actual and calculated DE and ME content of the corn samples was determined by digestion-metabolism experiments and the prediction equations of Noblet and Perez（J Anim Sci. 71：3389–98,1993）. The samples were then subjected to NIRS scanning and calibrations were performed by the modified partial least square（MPLS） regression method based on77 different spectral pre-treatments. The NIRS equations based on the actually determined and calculated DE and ME were built separately and then validated using validation samples.Results： The NIRS equations obtained from actually determined DE, the coefficient of determination for calibration（RSQcal）, cross-validation（R^2CV）, and validation（RSQv） were 0.89, 0.87 and 0.86, and these values for determined ME were 0.87, 0.86 and 0.86. For the NIRS equations built from calculated DE, the RSQcal, R^2CV, and RSQvvalues were 0.88, 0.85 and 0.84, and these values for calculated ME were 0.86, 0.84 and 0.82. Except for the equation based on calculated ME（RPD_v= 2.38, 〈 2.50）, the other three equations built from actually determined energy and calculated DE produced good prediction performance（RPD_vranging from 2.53 to 2.69, 〉 2.50） when applied to validation samples.Conclusion： These results indicate that NIRS can be used as a quantitative method for the rapid determination of the available energy in corn fed to growing pigs, and the NIRS equations based on the actually determined energy produced better predictive performance than those built from calculated energy values.展开更多
The reflectance spectrun has been widely adopted to extract diagnosis information of human tissue because it possesses the advantages of noninvasive and rapidity.The external pressure brought by fiber optic probe may ...The reflectance spectrun has been widely adopted to extract diagnosis information of human tissue because it possesses the advantages of noninvasive and rapidity.The external pressure brought by fiber optic probe may influence the accuracy of measurement.In this paper,a sys-tematic study is focused on the effects of probe pressure on intrinsic changes of water and scattering particles in tissue.According to the biphasic nonlinear mixture model,the pressure modulated reflectance spectrum of both in vitro and in vivo tissue is measured and processed with second-derivation.The results indicate that the variations of bulk and bonded water in tissue have a nonlinear relationship with the pressure.Diferences in tissue structure and morphology contribute to site specific probe pressure effects.Then the finite element(FEM)and Monte Carlo(MC)method is employed to simulate the deformation and reflectance spectrum variations of tissue before and after compression.The simulation results show that as the pressure of fiber optic probe applied to the detected skin increased to 80kPa,the effective photon proportion form dermis decreases significantly from 86%to 76%.Future designs might benefit from the research of change of water volume inside the tissue to mitigate the pressure applied to skin.展开更多
Near-infrared reflectance spectroscopy (NIRS) was applied to classify grape wines of different geographical origins (Changli, Huailai, and Yantai, China). Near infrared (NIR) spectra were collected in transmission mod...Near-infrared reflectance spectroscopy (NIRS) was applied to classify grape wines of different geographical origins (Changli, Huailai, and Yantai, China). Near infrared (NIR) spectra were collected in transmission mode in the wavelength range of 800-2500 nm. Wines (n=90) were randomly split into two sets, calibration set (n=54) and validation set (n=36). Discriminant analysis models were developed using BP neural network and discriminant partial least-squares discriminant analysis (PLS-DA). The prediction performance of calibration models in different wavelength range was also investigated. BP neural network models and PLS-DA models correctly classified 100% of the wines in calibration set. When used to predict wines in validation set, BP neural network models correctly classified 100%, 81.8%, and 90.9% of the wines from Changli, Huailai, and Yantai respectively, and PLS-DA models correctly classified 100% of all samples. The results demonstrated that NIRS could be used to discriminate Chinese grape wines as a rapid and reliable method.展开更多
Differential reflectance spectroscopy(DRS)is a powerful tool to study processes during thin-film growth,especially that of transition metal dichalcogenides and organic thin films.To satisfy the requirements for in sit...Differential reflectance spectroscopy(DRS)is a powerful tool to study processes during thin-film growth,especially that of transition metal dichalcogenides and organic thin films.To satisfy the requirements for in situ and real-time monitoring of film growth,including spectral resolution and sensitivity at the level of monolayers and even sub-monolayers,the most challenging technical task in DRS is to reduce noise to an extremely low level so that the best possible signal-to-noise ratio can be achieved.In this paper,we present a simplified and cost-effective DRS apparatus,with which we show that the measurement noise is mainly composed of thermal drift noise and explore the temperature-dependence of the DRS signal.Based on the results obtained,we propose an easily realized and effective scheme aiming to reduce the noise.Experimental results demonstrate that this scheme is effective in stabilizing reliable signals for a long period of several hours.Significant noise reduction is achieved,with the typical average noise of the DRS system being decreased to 0.05%over several hours.The improved DRS system is applied to study the growth of an organic semiconductor layer for an organic field-effect transistor device.The results indicate that the apparatus proposed in this paper has potential applications in fabrication of devices on the nanoscale and even the sub-nanoscale.展开更多
In this paper,the Fourier transform near-infrared(FTNIR)diffuse reflectance spectroscopy is applied for the rapid determination of protein in millet.The partial least-squares(PLS)regression is successfully used as an ...In this paper,the Fourier transform near-infrared(FTNIR)diffuse reflectance spectroscopy is applied for the rapid determination of protein in millet.The partial least-squares(PLS)regression is successfully used as an effective multivariate calibration technique.The calibration set is composed of 20 standard millet samples that the protein contents were determined by the traditional Kjeldahl method.The optimal model dimension is found to be 5 by cross-validation.22 millet samples were determined by the proposed FTNIR-PLS method.The correlation coefficient between the concentration values obtained by the FTNIR-PLS method and the traditional Kjeldahl method is 0.9805.The standard error of prediction(SEP)is 0.28% and the mean recovery is 100.2%.The proposed method has been successfully applied for the routine analysis of protein in about 10,000 grain samples.展开更多
Compared with traditional chemical analysis methods,reflectance spectroscopy has the advantages of speed,minimal or no sample preparation,non-destruction,and low cost.The present study explored the application of the ...Compared with traditional chemical analysis methods,reflectance spectroscopy has the advantages of speed,minimal or no sample preparation,non-destruction,and low cost.The present study explored the application of the reflectance spectroscopy within near ultraviolet-visible-near infrared region to predict bio-element compositions in the ornithogenic sediments from the maritime Antarctic.A total of 106 samples were taken from four ornithogenic sediment cores on the Ardley Island of Antarctica,68 samples were used for building calibration equation,and 38 for prediction of nine bio-elements including P,Ca,Cu,Zn,Se, Sr,Ba,F and S.Three multivariate statistical analysis techniques,including stepwise multiple linear regression（Stepwise-MLR）,principal component regression（PCR） and partial least squares regression（PLS） were used to develop mathematical relationships between the spectral data and the chemical reference data.The results showed that the regression models constructed by PCR and PLS models have no significant differences,and obviously supervisor to Stepwise-MLR.The correlations between spectra-predicted and chemically analyzed concentrations of nine bio-elements are statistically significant,and the concentration-versusdepth profiles predicted from reflectance spectra using PLS calibration model are consistent with those from actual chemical analysis.These results demonstrated the feasibility of using reflectance spectroscopy to infer bio-element concentrations in the ornithogenic sediments,and thus it is suggested that the reflectance spectroscopy could provide a rapid and valuable technique to indirectly identify whether the sediments were influenced by penguin droppings in the Antarctic region.展开更多
In this study, we focused on diffuse reflectance spectroscopy, a rapid and noninvasive spectroscopy technique that has considerable potential for medical diagnosis. In order to better understand and analyze the signal...In this study, we focused on diffuse reflectance spectroscopy, a rapid and noninvasive spectroscopy technique that has considerable potential for medical diagnosis. In order to better understand and analyze the signals induced by this method, we performed a series of in vivo measurements on healthy and diseased skin. Measurement sites on a human hand and feet were chosen. Some preliminary results obtained on these sites show the feasibility of this technique in clinics.展开更多
Pookot is a small freshwater lake situated in the Sahyadri(the Western Ghat)of southern India.We used diffuse reflectance spectroscopy(DRS)and magnetic parameters to characterize the sediment components present in a c...Pookot is a small freshwater lake situated in the Sahyadri(the Western Ghat)of southern India.We used diffuse reflectance spectroscopy(DRS)and magnetic parameters to characterize the sediment components present in a core dating back to~3000 cal.years B.P.DRS data indicate the presence of CaCO_(3),goethite,hematite/goethite,clay minerals and organic carbon in the lake sediments.Based on the down-core variations of the four components,and the values ofχlf(low-field magnetic susceptibility indicative of detrital magnetite)and DRS parameter redness%,we reconstructed the paleoenvironmental history of the region surrounding the lake.展开更多
This study assessed whether there was a scat tering spectral mar ker quantifiable by reflectance measurements that could indicate early development of hepatic steatosis in rats for potential applications to pre procur...This study assessed whether there was a scat tering spectral mar ker quantifiable by reflectance measurements that could indicate early development of hepatic steatosis in rats for potential applications to pre procurement organ evaluation.Sixteen rats were fed a methionine choline-deficient(MCD)diet and eight rats were fed a normal diet.Direct assessment of the liver parenchyma of rats in vivo was performed by percut aneous reflect ance spectroscopy using a single fiber probe at the beginning of diet-intake and arbitrary post-diet-intake times up to 11 weeks to render longitudinal comparison.Histological sampling of the liver over the duration of diet adm inistration was performed on two MCD diet treated rats and one control rat eutha-nized after reflectance spectroscopy measurement.The images of hematoxylin/eosin-stained liver specimens were analyzed morphometrically to evahuate the lipid size changes associated with the level of steatosis.The MCD-diet-treated group(n=16)had mild steatosis in seven rats,moderate in three rats,severe in six rats,and no other significant pathology.No control rats(n=8)developed hepatic steatosis.Among the parameters retrieved from per-SfS,only the scat tering power(can be either positive or negative)appeared to be statist ically diferent between MCD-treated and control livers.The scattering power for the 16 MCD-diet-treated livers at the time of euthanasia and presenting various levels of steatosis was 033±0.21,in comparison to 0.036±0.25 of the eight control livers(p=0.0189).When evaluated at days 12 and 13 combined,the scattering power of the 16 MCD-diet-treated livers was 032±0.17,in comparison to 0.10±0.11 of the eight control livers(p=0.0017).All of four MCD-treated livers harvested at days 12 and 13 presented mild steatosis with sub-micron size lipid droplets,even though none of the MCD-treated livers were sonogr aphically remarkable for fatty changes.The elevation of the scattering power may be a valuable marker indicating early hepatic steatosis before the steatosis is sonographically detectable.展开更多
The in-plane optical anisotropy(IPOA) of c-plane In Ga N/Ga N quantum disks(Qdisks) in nanowires grown on MoS_(2)/Mo and Ti/Mo substrates is investigated using reflectance difference spectroscopy(RDS) at room temperat...The in-plane optical anisotropy(IPOA) of c-plane In Ga N/Ga N quantum disks(Qdisks) in nanowires grown on MoS_(2)/Mo and Ti/Mo substrates is investigated using reflectance difference spectroscopy(RDS) at room temperature. A large IPOA related to defect or impurity states is observed. The IPOA of samples grown on MoS_(2)/Mo is approximately one order of magnitude larger than that of samples grown on Ti/Mo substrates. Numerical calculations based on the envelope function approximation have been performed to analyze the origin of the IPOA. It is found that the IPOA primarily results from the segregation of indium atoms in the In Ga N/Ga N Qdisks. This work highlights the significant influence of substrate materials on the IPOA of semiconductor heterostructures.展开更多
Revealing the factors that affect the vibrational frequency of Stark probe at interface is a pre-requirement for evaluating the absolute interfacial electric field.Here using surface-enhanced infrared absorption(SEIRA...Revealing the factors that affect the vibrational frequency of Stark probe at interface is a pre-requirement for evaluating the absolute interfacial electric field.Here using surface-enhanced infrared absorption(SEIRA)spectroscopy,attenuated total reflection(ATR)spectroscopy and molecular dynamics(MD),we reveal the assembled C≡N at gold nanofilm exhibits a reduced Stark tuning rate(STR)referring to the vibrational frequency shift in response to electric field comparing with the bulk which was regulated by the electron transfer between S and Au.These findings lead to a deeper understanding of the vibrational Stark effect at the interface and provide guidance for improving the interface electric field theory.展开更多
In this paper, the propagation characteristics of near-infrared (NIR) light in the palm tissue are analyzed, and the principle and feasibility of using transcutaneous diffuse reflectance spectroscopy for non-invasive ...In this paper, the propagation characteristics of near-infrared (NIR) light in the palm tissue are analyzed, and the principle and feasibility of using transcutaneous diffuse reflectance spectroscopy for non-invasive blood glucose detection are presented. An optical probe suitable for measuring the diffuse reflectance spectrum of human palm and a non-invasive blood glucose detection system using NIR spectroscopy are designed. Based on this system, oral glucose tolerance tests are performed to measure the blood glucose concentrations of two young healthy volunteers. The partial least square calibration model is then constructed by all individual experimental data. The final result shows that correlation coefficients of the two experiments between the predicted blood glucose concentrations and the reference blood glucose concentrations are 0.9870 and 0.9854, respectively. The root mean square errors of prediction of full cross validation are 0.54 and 0.52 mmol/1, respectively.展开更多
基金National Key Research and Development Project(Grant No.2019YFE0123300)National Natural Science Foundation of China(Grant Nos.42072337,42241111,and 42241129)+1 种基金Pandeng Program of National Space Science Center,Chinese Academy of Sciences.Xing Wu also acknowledges support from the Young Elite Scientists Sponsorship Program by the China Association for Science and Technology(Grant No.2022QNRC001)China Postdoctoral Science Foundation(Grant No.2021M700149).
文摘With the development of the hyperspectral remote sensing technique,extensive chemical weathering profiles have been identified on Mars.These weathering sequences,formed through precipitation-driven leaching processes,can reflect the paleoenvironments and paleoclimates during pedogenic processes.The specific composition and stratigraphic profiles mirror the mineralogical and chemical trends observed in weathered basalts on Hainan Island in south China.In this study,we investigated the laboratory reflectance spectra of a 53-m-long drilling core of a thick basaltic weathering profile collected from Hainan Island.We established a quantitative spectral model by combining the genetic algorithm and partial least squares regression(GA-PLSR)to predict the chemical properties(SiO2,Al2O3,Fe2O3)and index of laterization(IOL).The entire sample set was divided into a calibration set of 25 samples and a validation set of 12 samples.Specifically,the GA was used to select the spectral subsets for each composition,which were then input into the PLSR model to derive the chemical concentration.The coefficient of determination(R2)values on the validation set for SiO2,Al2O3,Fe2O3,and the IOL were greater than 0.9.In addition,the effects of various spectral preprocessing techniques on the model accuracy were evaluated.We found that the spectral derivative treatment boosted the prediction accuracy of the GA-PLSR model.The improvement achieved with the second derivative was more pronounced than when using the first derivative.The quantitative model developed in this work has the potential to estimate the contents of similar weathering basalt products,and thus infer the degree of alteration and provide insights into paleoclimatic conditions.Moreover,the informative bands selected by the GA can serve as a guideline for designing spectral channels for the next generation of spectrometers.
基金National Key Technologies R&D Program Foundation of China (Grant No. 2006BAK04A11)
文摘To develop near-infrared （NIR） reflectance spectroscopic methods for the quantitative analysis of cefoperazone sodium/ sulbactam sodium from different manufacturers for injection powder medicaments. Various powders of cefoperazone sodium/ sulbactam sodium were directly analyzed by non-destructive NIR reflectance spectroscopy using the spectrometer EQUINOX55. Two quantitative methods via integrating sphere （IS） and fiberoptic probe （FOP） models were explored from 6 batches of commercial samples and 42 batches of laboratory samples at a content ranging from 30% to 70% for cefoperazone and 60% to 20% for sulbactam. The root mean square errors of cross validation （RMSECV） and the root mean square errors of prediction （RMSEP） of IS were 1.79% and 2.85%, respectively, for cefoperazone sodium, and were 1.86% and 3.08%, respectively, for sulbactam sodium; and those of FOP were 2.93% and 2.92%, respectively, for cefoperazone sodium, and were 2.23% and 3.01%, respectively, for sulbactam sodium. Based on the ICH guidelines and Ref. 12, the quantitative models were then evaluated in terms of specificity, linearity, accuracy, precision, robustness and model transferability. The non-destructive quantitative NIR methods used in this study are applicable for rapid analysis of injectable powdered drugs from different manufacturers.
基金Supported by National Natural Science Foundation of China(81360623)~~
文摘[Objective] This study was conducted to establish a near-infrared diffuse reflectance spectroscopy of Guizhou Aspidistra plants. [Method] Twenty three batch- es of Guizhou Aspidistra plants including A. chishuiensis, A. spinula, A. Caespitosa, A. sichuanensis, A. ebianensis, A. retusa, A. guizhouensis and A. liboensis were subjected to drying, pulverization and sieving and then directly determined for near- infrared reflectance spectrums; and the plants in this genus were classified by clus- ter analysis and principal component analysis （PCA）. [Result] The near-infrared re- flectance spectrums of the 23 batches of Guizhou Aspidistra plants showed very high similarity. The spectrums were processed by first derivative method, and the spectral range of 4 000-7 500 cm-1 was selected as the analytical range. Cluster analysis and PCA were employed to mass spectrum variables of plants in Aspidis- tra, fewer new variables became the linear combination of primary variables, and small differences between different varieties were enlarged, thereby facilitating intu- itive classification of plants in this genus. [Conclusion] Near-infrared diffuse re- flectance spectroscopy is nondestructive and rapid for determination of solid sam- pies, and provides a new method for the classification of Guizhou Aspidistra plants combined by information processing techniques.
基金Supported by National Wheat Industry System(CARS-E-2-36)Henan Wheat Industry System(S2010-10-02)National Science and Technology Support Plan(2011BAD35B-03)~~
文摘[Objective] The aim was to build an evaluation method rapidly identifying wheat drought tolerance with near infrared diffuse reflectance spectroscopy. [Method] In the research, 36 wheat varieties in 2007-2009 were chosen and drought-tolerance degrees of wheat were graded and identified according to Winter-wheat Drought Tol- erance Evaluation Technical Standards （GB/T 21127-2007）, and harvest wheat grains underwent spectrum collection, with a full-spectrum analyzer, to establish a database. [Result] Based on qualitative analysis and full-spectrum correlation research, the coef- ficient of determination （RSQ） and cross-validation coefficient of determination （1-VR） were concluded at 0.697 5 and 0.600 2, showing near-infrared diffuse reflectance spectroscopy is of significant differences among wheat varieties and of significant or extremely significant correlation with drought-tolerance indices. [Conclusion] The re- search indicates that to evaluate drought-tolerance of wheat with near-infrared diffuse reflectance spectroscopy is a rapid and feasible way, which is simple, convenient without damages on grains, and of practical values for construction wheat drought-tol- erance evaluation index system and identification of breeding materials.
基金supported by the projects under the Innovation Team of the Safety Standards and Testing Technology for Agricultural Products of Zhejiang Province, China (Grant No.2010R50028)the National Key Technologies R&D Program of China during the 11th Five-Year Plan Period (Grant No.2006BAK02A18)
文摘Near infrared reflectance spectroscopy （NIRS）, a non-destructive measurement technique, was combined with partial least squares regression discrimiant analysis （PLS-DA） to discriminate the transgenic （TCTP and mi166） and wild type （Zhonghua 11） rice. Furthermore, rice lines transformed with protein gene （OsTCTP） and regulation gene （Osmi166） were also discriminated by the NIRS method. The performances of PLS-DA in spectral ranges of 4 000-8 000 cm-1 and 4 000-10 000 cm-1 were compared to obtain the optimal spectral range. As a result, the transgenic and wild type rice were distinguished from each other in the range of 4 000-10 000 cm-1, and the correct classification rate was 100.0% in the validation test. The transgenic rice TCTP and mi166 were also distinguished from each other in the range of 4 000-10 000 cm-1, and the correct classification rate was also 100.0%. In conclusion, NIRS combined with PLS-DA can be used for the discrimination of transgenic rice.
基金Supported by the Science Technology Development Project of Jilin Province,China(No.20020503-2).
文摘Partial least squares（PLS）,back-propagation neural network（BPNN）and radial basis function neural network（RBFNN）were respectively used for estalishing quantative analysis models with near infrared（NIR）diffuse reflectance spectra for determining the contents of rifampincin（RMP）,isoniazid（INH）and pyrazinamide（PZA）in rifampicin isoniazid and pyrazinamide tablets.Savitzky-Golay smoothing,first derivative,second derivative,fast Fourier transform（FFT）and standard normal variate（SNV）transformation methods were applied to pretreating raw NIR diffuse reflectance spectra.The raw and pretreated spectra were divided into several regions,depending on the average spectrum and RSD spectrum.Principal component analysis（PCA）method was used for analyzing the raw and pretreated spectra in different regions in order to reduce the dimensions of input data.The optimum spectral regions and the models＇ parameters were chosen by comparing the root mean square error of cross-validation（RMSECV）values which were obtained by leave-one-out cross-validation method.The RMSECV values of the RBFNN models for determining the contents of RMP,INH and PZA were 0.00288,0.00226 and 0.00341,respectively.Using these models for predicting the contents of INH,RMP and PZA in prediction set,the RMSEP values were 0.00266,0.00227 and 0.00411,respectively.These results are better than those obtained from PLS models and BPNN models.With additional advantages of fast calculation speed and less dependence on the initial conditions,RBFNN is a suitable tool to model complex systems.
基金Supported by the Special Fund for the Industrial Technology System Construction of Modern Agriculture in Wheat(CARS-E-2-36)the Special Fund for Henan Industrial Technology System Construction of Modern Agriculture in Wheat(S2010-10-02)National Support Program for Science and Technology(2011BAD35B03)~~
文摘[Objective] This study aimed to establish an identification system for drought-resistance in wheat by using near-infrared diffuse reflectance spectroscopy. [Method] In 2006-2007, 36 wheat varieties with different drought resistance were selected and were classified according to their drought resistance grades determined by the Technical Specification of Identification and Evaluation for Drought Resistance in Wheat （GB/T 21127-2007）. In addition, the harvested wheat seed samples were spectrally analyzed with FOSS NIRSystems5000 near-infrared spectrum analyzer for grain quality （full spectrum analyzer） and then the forecasted regression equations were established. [Result] After the establishment of a database and validation, dis- criminated functions were obtained. The determination coefficient （RSQ） and coeffi- cients of determination for cross validation （1-VR） in the discriminant function built with seed samples from water stress area were 0.846 0 and 0.781 8, respectively, which indicated that the consistency between drought resistance and spectral charac- teristics in wheat varieties was good, and there was high correlation between the near-infrared diffuse reflectance spectra of seeds and the drought resistance in wheat. [Conclusiou] Under water stress condition, it is feasible to establish a conve- nient, rapid and no-damage identification system for the drought resistance in wheat by using the near-infrared diffuse reflectance spectrum technique to scan wheat seeds.
文摘Using 128 bulk-kernel samples of inbred lines and hybrids, a study was conducted toinvestigate the feasibility and method of measuring protein and starch contents inintact seeds of maize by near infrared reflectance spectroscopy (NIRS). The chemometricalgorithms of partial least square (PLS) regression was used. The results indicated thatthe calibration models developed by the spectral data pretreatment of firstderivative+multivariate scattering correction within the spectral region of 10000-4000cm-1, and first derivative + straight line subtraction in 9000-4000cm-1 were thebest for protein and starch, respectively. All these models yielded coefficients ofdetermination of calibration (R2cal) above 0.97, while R2cv and R2val of cross and externalvalidation ranged from 0.92 to 0.95, respectively; however, the root of mean squareerrors of calibration, cross and external validation (RMSEE, RMSECV and RMSEP) werebelow 1(ranged 0.3-0.7),respectively. This study demonstrated that it is feasible touse NIRS as a rapid, accurate, and none-destructive technique to predict protein andstarch contents of whole kernel in the maize quality improvement program.
基金financially supported by China Special Public Sector Fund in Agriculture(200903006)The collection of data and analysis were funded by National Key Technology Research and Development Program(2011BAD26B0404)The interpretation of data and writing of the manuscript were supported by 111 Project(B16044)
文摘Background： The ability of near-infrared reflectance spectroscopy（NIRS） to determine the digestible energy（DE）and metabolizable energy（ME） content of corn fed to growing pigs was tested. One hundred and seventeen corn samples, comprising different planting regions and varieties were collected from all over China in a three-year period. The samples were randomly split into a calibration set（n = 88） and a validation set（n = 29）. The actual and calculated DE and ME content of the corn samples was determined by digestion-metabolism experiments and the prediction equations of Noblet and Perez（J Anim Sci. 71：3389–98,1993）. The samples were then subjected to NIRS scanning and calibrations were performed by the modified partial least square（MPLS） regression method based on77 different spectral pre-treatments. The NIRS equations based on the actually determined and calculated DE and ME were built separately and then validated using validation samples.Results： The NIRS equations obtained from actually determined DE, the coefficient of determination for calibration（RSQcal）, cross-validation（R^2CV）, and validation（RSQv） were 0.89, 0.87 and 0.86, and these values for determined ME were 0.87, 0.86 and 0.86. For the NIRS equations built from calculated DE, the RSQcal, R^2CV, and RSQvvalues were 0.88, 0.85 and 0.84, and these values for calculated ME were 0.86, 0.84 and 0.82. Except for the equation based on calculated ME（RPD_v= 2.38, 〈 2.50）, the other three equations built from actually determined energy and calculated DE produced good prediction performance（RPD_vranging from 2.53 to 2.69, 〉 2.50） when applied to validation samples.Conclusion： These results indicate that NIRS can be used as a quantitative method for the rapid determination of the available energy in corn fed to growing pigs, and the NIRS equations based on the actually determined energy produced better predictive performance than those built from calculated energy values.
基金the National Natural Science Foundation of China(NSFC),the grant numbers is 60578008,60938002supported by Grant(863 Program:2012AA022602)from the National High Technology Research and Development Program of China.
文摘The reflectance spectrun has been widely adopted to extract diagnosis information of human tissue because it possesses the advantages of noninvasive and rapidity.The external pressure brought by fiber optic probe may influence the accuracy of measurement.In this paper,a sys-tematic study is focused on the effects of probe pressure on intrinsic changes of water and scattering particles in tissue.According to the biphasic nonlinear mixture model,the pressure modulated reflectance spectrum of both in vitro and in vivo tissue is measured and processed with second-derivation.The results indicate that the variations of bulk and bonded water in tissue have a nonlinear relationship with the pressure.Diferences in tissue structure and morphology contribute to site specific probe pressure effects.Then the finite element(FEM)and Monte Carlo(MC)method is employed to simulate the deformation and reflectance spectrum variations of tissue before and after compression.The simulation results show that as the pressure of fiber optic probe applied to the detected skin increased to 80kPa,the effective photon proportion form dermis decreases significantly from 86%to 76%.Future designs might benefit from the research of change of water volume inside the tissue to mitigate the pressure applied to skin.
文摘Near-infrared reflectance spectroscopy (NIRS) was applied to classify grape wines of different geographical origins (Changli, Huailai, and Yantai, China). Near infrared (NIR) spectra were collected in transmission mode in the wavelength range of 800-2500 nm. Wines (n=90) were randomly split into two sets, calibration set (n=54) and validation set (n=36). Discriminant analysis models were developed using BP neural network and discriminant partial least-squares discriminant analysis (PLS-DA). The prediction performance of calibration models in different wavelength range was also investigated. BP neural network models and PLS-DA models correctly classified 100% of the wines in calibration set. When used to predict wines in validation set, BP neural network models correctly classified 100%, 81.8%, and 90.9% of the wines from Changli, Huailai, and Yantai respectively, and PLS-DA models correctly classified 100% of all samples. The results demonstrated that NIRS could be used to discriminate Chinese grape wines as a rapid and reliable method.
基金This work was supported by the National Key Research and Development Program of China(Grant No.2017YFF0107003).
文摘Differential reflectance spectroscopy(DRS)is a powerful tool to study processes during thin-film growth,especially that of transition metal dichalcogenides and organic thin films.To satisfy the requirements for in situ and real-time monitoring of film growth,including spectral resolution and sensitivity at the level of monolayers and even sub-monolayers,the most challenging technical task in DRS is to reduce noise to an extremely low level so that the best possible signal-to-noise ratio can be achieved.In this paper,we present a simplified and cost-effective DRS apparatus,with which we show that the measurement noise is mainly composed of thermal drift noise and explore the temperature-dependence of the DRS signal.Based on the results obtained,we propose an easily realized and effective scheme aiming to reduce the noise.Experimental results demonstrate that this scheme is effective in stabilizing reliable signals for a long period of several hours.Significant noise reduction is achieved,with the typical average noise of the DRS system being decreased to 0.05%over several hours.The improved DRS system is applied to study the growth of an organic semiconductor layer for an organic field-effect transistor device.The results indicate that the apparatus proposed in this paper has potential applications in fabrication of devices on the nanoscale and even the sub-nanoscale.
文摘In this paper,the Fourier transform near-infrared(FTNIR)diffuse reflectance spectroscopy is applied for the rapid determination of protein in millet.The partial least-squares(PLS)regression is successfully used as an effective multivariate calibration technique.The calibration set is composed of 20 standard millet samples that the protein contents were determined by the traditional Kjeldahl method.The optimal model dimension is found to be 5 by cross-validation.22 millet samples were determined by the proposed FTNIR-PLS method.The correlation coefficient between the concentration values obtained by the FTNIR-PLS method and the traditional Kjeldahl method is 0.9805.The standard error of prediction(SEP)is 0.28% and the mean recovery is 100.2%.The proposed method has been successfully applied for the routine analysis of protein in about 10,000 grain samples.
基金supported by the National Natural Science Foundation(Grant Nos.40876096,40606003 and40730107)the young fund for strategetic research of Chinese polar sciences from CAAA(No.20070202)+1 种基金open research fund from SOA Key Laboratory for Polar Science(KP2007002)special fund for excellent PhD thesis of CAS.
文摘Compared with traditional chemical analysis methods,reflectance spectroscopy has the advantages of speed,minimal or no sample preparation,non-destruction,and low cost.The present study explored the application of the reflectance spectroscopy within near ultraviolet-visible-near infrared region to predict bio-element compositions in the ornithogenic sediments from the maritime Antarctic.A total of 106 samples were taken from four ornithogenic sediment cores on the Ardley Island of Antarctica,68 samples were used for building calibration equation,and 38 for prediction of nine bio-elements including P,Ca,Cu,Zn,Se, Sr,Ba,F and S.Three multivariate statistical analysis techniques,including stepwise multiple linear regression（Stepwise-MLR）,principal component regression（PCR） and partial least squares regression（PLS） were used to develop mathematical relationships between the spectral data and the chemical reference data.The results showed that the regression models constructed by PCR and PLS models have no significant differences,and obviously supervisor to Stepwise-MLR.The correlations between spectra-predicted and chemically analyzed concentrations of nine bio-elements are statistically significant,and the concentration-versusdepth profiles predicted from reflectance spectra using PLS calibration model are consistent with those from actual chemical analysis.These results demonstrated the feasibility of using reflectance spectroscopy to infer bio-element concentrations in the ornithogenic sediments,and thus it is suggested that the reflectance spectroscopy could provide a rapid and valuable technique to indirectly identify whether the sediments were influenced by penguin droppings in the Antarctic region.
文摘In this study, we focused on diffuse reflectance spectroscopy, a rapid and noninvasive spectroscopy technique that has considerable potential for medical diagnosis. In order to better understand and analyze the signals induced by this method, we performed a series of in vivo measurements on healthy and diseased skin. Measurement sites on a human hand and feet were chosen. Some preliminary results obtained on these sites show the feasibility of this technique in clinics.
基金The magnetic instruments used in this study were procured from grants made available by the erstwhile Department of Ocean Development(now Ministry of Earth Sciences),Government of India,through a research project(DOD/11-MRDF/1/48/P/94-ODII/12-10-96)to RS.
文摘Pookot is a small freshwater lake situated in the Sahyadri(the Western Ghat)of southern India.We used diffuse reflectance spectroscopy(DRS)and magnetic parameters to characterize the sediment components present in a core dating back to~3000 cal.years B.P.DRS data indicate the presence of CaCO_(3),goethite,hematite/goethite,clay minerals and organic carbon in the lake sediments.Based on the down-core variations of the four components,and the values ofχlf(low-field magnetic susceptibility indicative of detrital magnetite)and DRS parameter redness%,we reconstructed the paleoenvironmental history of the region surrounding the lake.
基金a health search grant HR11-043 from the Oklahoma Center for the Advancement of Science and Technology(OCAST)and in part by the Kerr Foundationthe Graduate Program on Interdisciplinary Sciences,Oklahoma State University,Stillwater,OK 74078,USA.Currently,Ms.Nigar Sultana is with P3 Group,Southfield,MI 48034,USA.
文摘This study assessed whether there was a scat tering spectral mar ker quantifiable by reflectance measurements that could indicate early development of hepatic steatosis in rats for potential applications to pre procurement organ evaluation.Sixteen rats were fed a methionine choline-deficient(MCD)diet and eight rats were fed a normal diet.Direct assessment of the liver parenchyma of rats in vivo was performed by percut aneous reflect ance spectroscopy using a single fiber probe at the beginning of diet-intake and arbitrary post-diet-intake times up to 11 weeks to render longitudinal comparison.Histological sampling of the liver over the duration of diet adm inistration was performed on two MCD diet treated rats and one control rat eutha-nized after reflectance spectroscopy measurement.The images of hematoxylin/eosin-stained liver specimens were analyzed morphometrically to evahuate the lipid size changes associated with the level of steatosis.The MCD-diet-treated group(n=16)had mild steatosis in seven rats,moderate in three rats,severe in six rats,and no other significant pathology.No control rats(n=8)developed hepatic steatosis.Among the parameters retrieved from per-SfS,only the scat tering power(can be either positive or negative)appeared to be statist ically diferent between MCD-treated and control livers.The scattering power for the 16 MCD-diet-treated livers at the time of euthanasia and presenting various levels of steatosis was 033±0.21,in comparison to 0.036±0.25 of the eight control livers(p=0.0189).When evaluated at days 12 and 13 combined,the scattering power of the 16 MCD-diet-treated livers was 032±0.17,in comparison to 0.10±0.11 of the eight control livers(p=0.0017).All of four MCD-treated livers harvested at days 12 and 13 presented mild steatosis with sub-micron size lipid droplets,even though none of the MCD-treated livers were sonogr aphically remarkable for fatty changes.The elevation of the scattering power may be a valuable marker indicating early hepatic steatosis before the steatosis is sonographically detectable.
基金Project supported by the National Natural Science Foundation of China (Grant Nos. 62074036, 61674038, and 11574302)Foreign Cooperation Project of Fujian Province (Grant No. 2023I0005)+2 种基金Open Research Fund Program of the State Key Laboratory of Low-Dimensional Quantum Physics (Grant No. KF202108)the National Key Research and Development Program (Grant No. 2016YFB0402303)the Foundation of Fujian Provincial Department of Industry and Information Technology of China (Grant No. 82318075)。
文摘The in-plane optical anisotropy(IPOA) of c-plane In Ga N/Ga N quantum disks(Qdisks) in nanowires grown on MoS_(2)/Mo and Ti/Mo substrates is investigated using reflectance difference spectroscopy(RDS) at room temperature. A large IPOA related to defect or impurity states is observed. The IPOA of samples grown on MoS_(2)/Mo is approximately one order of magnitude larger than that of samples grown on Ti/Mo substrates. Numerical calculations based on the envelope function approximation have been performed to analyze the origin of the IPOA. It is found that the IPOA primarily results from the segregation of indium atoms in the In Ga N/Ga N Qdisks. This work highlights the significant influence of substrate materials on the IPOA of semiconductor heterostructures.
基金The National Key R&D Program of China(No.2022YFE0113000)the National Science Fund for Distinguished Young Scholars(No.22025406)+1 种基金the National Natural Science Foundation of China(Nos.22074138,12174457)the Youth Innovation Promotion Association of CAS(No.2020233)for financial support。
文摘Revealing the factors that affect the vibrational frequency of Stark probe at interface is a pre-requirement for evaluating the absolute interfacial electric field.Here using surface-enhanced infrared absorption(SEIRA)spectroscopy,attenuated total reflection(ATR)spectroscopy and molecular dynamics(MD),we reveal the assembled C≡N at gold nanofilm exhibits a reduced Stark tuning rate(STR)referring to the vibrational frequency shift in response to electric field comparing with the bulk which was regulated by the electron transfer between S and Au.These findings lead to a deeper understanding of the vibrational Stark effect at the interface and provide guidance for improving the interface electric field theory.
基金This work was supported by the National Natural Science Foundation of China (No. 30170261)the Natural Science Foundation of Tianjin (No. 023800411).
文摘In this paper, the propagation characteristics of near-infrared (NIR) light in the palm tissue are analyzed, and the principle and feasibility of using transcutaneous diffuse reflectance spectroscopy for non-invasive blood glucose detection are presented. An optical probe suitable for measuring the diffuse reflectance spectrum of human palm and a non-invasive blood glucose detection system using NIR spectroscopy are designed. Based on this system, oral glucose tolerance tests are performed to measure the blood glucose concentrations of two young healthy volunteers. The partial least square calibration model is then constructed by all individual experimental data. The final result shows that correlation coefficients of the two experiments between the predicted blood glucose concentrations and the reference blood glucose concentrations are 0.9870 and 0.9854, respectively. The root mean square errors of prediction of full cross validation are 0.54 and 0.52 mmol/1, respectively.
