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
Rapid and sensitive recognition of herbal pieces according to different concocted processing is crucial to quality control and pharmaceutical effect. Near-infrared （NIR） and mid-infrared （MIR） technology combined ...Rapid and sensitive recognition of herbal pieces according to different concocted processing is crucial to quality control and pharmaceutical effect. Near-infrared （NIR） and mid-infrared （MIR） technology combined with supervised pattern recognition based on partial least-squares discriminant analysis （PLSDA） was attempted to classify and recognize six different concocted processing pieces of 600 Areca catechu L. samples and the influence of fingerprint information preprocessing methods on recognition performance was also investigated in this work. Recognition rates of 99.24%, 100% and 99.49% for original fingerprint, multiple scatter correct （MSC） fingerprint and second derivative （2nd derivative） fingerprint of NIR spectra were achieved by PLSDA models, respectively. Meanwhile, a perfect recognition rate of 100% was obtained for the above three fingerprint models of MIR spectra. In conclusion, PLSDA can rapidly and effectively extract otherness of fingerprint information from NIR and MIR spectra to identify different concocted herbal pieces ofA. catechu.展开更多
The bandgap is a key parameter for understanding and designing hybrid perovskite material properties,as well as developing photovoltaic devices.Traditional bandgap calculation methods like ultravioletvisible spectrosc...The bandgap is a key parameter for understanding and designing hybrid perovskite material properties,as well as developing photovoltaic devices.Traditional bandgap calculation methods like ultravioletvisible spectroscopy and first-principles calculations are time-and power-consuming,not to mention capturing bandgap change mechanisms for hybrid perovskite materials across a wide range of unknown space.In the present work,an artificial intelligence ensemble comprising two classifiers(with F1 scores of 0.9125 and 0.925)and a regressor(with mean squared error of 0.0014 eV)is constructed to achieve high-precision prediction of the bandgap.The bandgap perovskite dataset is established through highthroughput prediction of bandgaps by the ensemble.Based on the self-built dataset,partial dependence analysis(PDA)is developed to interpret the bandgap influential mechanism.Meanwhile,an interpretable mathematical model with an R^(2)of 0.8417 is generated using the genetic programming symbolic regression(GPSR)technique.The constructed PDA maps agree well with the Shapley Additive exPlanations,the GPSR model,and experiment verification.Through PDA,we reveal the boundary effect,the bowing effect,and their evolution trends with key descriptors.展开更多
Scientific understanding of the trade-offs between services is crucial for the scientific management and protection of ecosys-tems and the formulation of resource management policies.This study integrated meteorologic...Scientific understanding of the trade-offs between services is crucial for the scientific management and protection of ecosys-tems and the formulation of resource management policies.This study integrated meteorological,land use,and soil data to assess the ecosystem services,namely,water yield(WY),soil erosion(SE),and carbon sinks(CS),in peak-cluster depression basins on the Sino-Vietnamese border in China during 2000-2020.It analyzed the trade-offs and synergistic relationships among the three ecosystem ser-vices and their time-lag effects and driving mechanisms with the help of pixel-by-pixel time-lag intercorrelation and geographical de-tector methods.Results show that:1)from 2000 to 2020,the key ecosystem service indicators in the peak-cluster depression basins on the Sino-Vietnamese border in China demonstrated a significant and synergistic trend of positive change.The WY increased at a rate of 11.99 mm/yr,CS increased at a rate of 2.44 g C/(m^(2)∙yr),and SE decreased at a rate of 0.06 t/(ha∙yr).2)Most areas showed a synergistic relationship across the three ecosystem services,and the areas with a trade-off relationship were mostly concentrated in Baise City and the southwest of Chongzuo City,Guangxi.3)The time-lag effect between SE and WY was mostly concentrated in 0 yr,that between SE and CS was mostly concentrated in 5 yr,and that between CS and WY was mostly concentrated in 1 yr.4)Population density was the controlling factor between SE and WY.Vegetation coverage factor is the main controlling factor between SE and CS.The lithologic factor is the main controlling factor between CS and WY.Studying the trade-off relationship of ecosystem services at spatial and tem-poral scales on the Sino-Vietnamese border in China karst areas can provide a basis for regional ecological construction and develop-ment strategies,and it is conducive to meeting regional interest needs,maximizing comprehensive benefits,balancing the ecological en-vironment,and achieving regional sustainable development.展开更多
In this study,we analyzed the characteristics of three-dimensional excitation-emission matrix spectra(EEMs)of 150 samples from five industrial wastewater types and domestic sewage to track water pollution sources effe...In this study,we analyzed the characteristics of three-dimensional excitation-emission matrix spectra(EEMs)of 150 samples from five industrial wastewater types and domestic sewage to track water pollution sources effectively.We then developed a recognition model for wastewater EEMs by establishing a feature dataset containing fluorescence peak values and parameters derived from EEMs,integrated with machine learning techniques.This model enables the rapid and precise identification of pollution sources.Our findings suggest that although the EEMs of the sixwastewater categories are distinct,visual differentiation is challenging.This was confirmed by cosine similarity assessments,showing some samples with low within-group(<0.8)and high between-group(>0.95)similarities.Despite significant variations in EEMs features acrosswastewater categories,identifying specific pollutants remains difficult,especially for pulp mills and leather effluents.Among the tested classification algorithms,Support Vector Machine(SVM)achieved the highest performance with91.7%accuracy,94%precision,91%recall,and 92%F_(1)-score,outperforming K-Nearest Neighbors and Partial Least Squares Discriminant Analysis.The SVM significantly improved identification accuracy for pulpmill and leather processing wastewaters compared to other models.To enhance identification accuracy,further exploration of EEMs features and expanding the training dataset are recommended.Combining EEMs features with machine learning presents a promising method for improvingwater pollution supervision and source tracing in environmental management practices.展开更多
For quality control purpose, an approach of fingerprinting and simultaneous quantification of five major bioactive constituents of Rhizoma Coptidis was established via a high-performance liquid chromatograph coupled w...For quality control purpose, an approach of fingerprinting and simultaneous quantification of five major bioactive constituents of Rhizoma Coptidis was established via a high-performance liquid chromatograph coupled with a photodiode array UV detector（HPLC-DAD） and an electrospray ionization mass spectrometer（HPLC-ESI/MS） The compounds were identified on the basis of the comparison of their mass spectra with literature data and those of standard samples and quantified by the HPLC-DAD method. Baseline separation was achieved on an XTerra C18 column（5 μm, 250 mm×4.6 mm i. d.） with linear gradient elution of formate buffer（consisting of 0.5% formic acid, adjusted to pH=4.5 with ammonia） and acetonitrile（consisting of 0.2% formic acid and 0.2% triethylamine）. The me- thod was validated for linearity（r^2〉0.9995）, repeatability（RSD〈3.1%）, intra- and inter-day precision（RSD〈1.8%） with recovery（99.9%-105.1%）, limits of detection（0.15-0.35 μg/mL）, and limits of quantification（0.53-0.82 μg/mL）. The similarities of 32 batches of Rhizoma Coptidis and their classification according to their manufacturers were based on the retention time and peak areas of the characteristic compounds. The five compounds were selected for quality assessment ofRhizoma coptidis via partial least squares analysis（PLS）.展开更多
In this study,multivariate analysis methods,including a principal component analysis(PCA)and partial least square(PLS)analysis,were applied to reveal the inner relationship of the key variables in the process of H_(2)...In this study,multivariate analysis methods,including a principal component analysis(PCA)and partial least square(PLS)analysis,were applied to reveal the inner relationship of the key variables in the process of H_(2)O_(2)-assisted Na_(2)CO_(3)(HSC)pretreatment of corn stover.A total of 120 pretreatment experiments were implemented at the lab scale under different conditions by varying the particle size of the corn stover and process variables.The results showed that the Na_(2)CO_(3) dosage and pretreatment temperature had a strong influence on lignin removal,whereas pulp refining instrument(PFI)refining and Na_(2)CO_(3) dosage played positive roles in the final total sugar yield.Furthermore,it was found that pretreatment conditions had a more significant impact on the amelioration of pretreatment effectiveness compared with the properties of raw corn stover.In addition,a prediction of the effectiveness of the corn stover HSC pretreatment based on a PLS analysis was conducted for the first time,and the test results of the predictability based on additional pretreatment experiments proved that the developed PLS model achieved a good predictive performance(particularly for the final total sugar yield),indicating that the developed PLS model can be used to predict the effectiveness of HSC pretreatment.Therefore,multivariate analysis can be potentially used to monitor and control the pretreatment process in future large-scale biorefinery applications.展开更多
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
The performance of different chemometric approaches was evaluated in the spectrophotometric determination of pharmaceutical mixtures characterized by having the amount of components with a very high ratio. Principal c...The performance of different chemometric approaches was evaluated in the spectrophotometric determination of pharmaceutical mixtures characterized by having the amount of components with a very high ratio. Principal component regression （PCR）, partial least squares with one dependent variable （PLS1） or multi-dependent variables （PLS2）, and multivariate curve resolution （MCR） were applied to the spectral data of a ternary mixture containing paracetamol, sodium ascorbate and chlorpheniramine （150：140：1, m/m/m）, and a quaternary mixture containing paracetamol, caffeine, phenylephrine and chlorpheniramine （125：6. 25：1.25：1, m/m/m/m）. The UV spectra of the calibration samples in the range of 200-320 nm were pre-treated by removing noise and useless data, and the wavelength regions having the most useful analytical information were selected using the regression coefficients calculated in the multivariate modeling. All the defined chemometric models were validated on external sample sets and then applied to commercial pharmaceutical formulations. Different data intervals, fixed at 0.5, 1.0, and 2.0 point/nm, were tested to optimize the prediction ability of the models. The best results were obtained using the PLSlcalibration models and the quantification of the species of a lower amount was sig- nificantly improved by adopting 0.5 data interval, which showed accuracy between 94.24% and 107.76%.展开更多
Interpretative structural model(ISM) can transform a multivariate problem into several sub-variable problems to analyze a complex industrial structure in a more efficient way by building a multi-level hierarchical str...Interpretative structural model(ISM) can transform a multivariate problem into several sub-variable problems to analyze a complex industrial structure in a more efficient way by building a multi-level hierarchical structure model. To build an ISM of a production system, the partial correlation coefficient method is proposed to obtain the adjacency matrix, which can be transformed to ISM. According to estimation of correlation coefficient, the result can give actual variable correlations and eliminate effects of intermediate variables. Furthermore, this paper proposes an effective approach using ISM to analyze the main factors and basic mechanisms that affect the energy consumption in an ethylene production system. The case study shows that the proposed energy consumption analysis method is valid and efficient in improvement of energy efficiency in ethylene production.展开更多
The Three-River Source Region(TRSR)in China holds a vital position and exhibits an irreplaceable strategic importance in ecological preservation at the national level.On the basis of an in-depth study of the vegetatio...The Three-River Source Region(TRSR)in China holds a vital position and exhibits an irreplaceable strategic importance in ecological preservation at the national level.On the basis of an in-depth study of the vegetation evolution in the TRSR from 2000 to 2022,we conducted a detailed analysis of the feedback mechanism of vegetation growth to climate change and human activity for different vegetation types.During the growing season,the spatiotemporal variations of normalized difference vegetation index(NDVI)for different vegetation types in the TRSR were analyzed using the Moderate Resolution Imaging Spectroradiometer(MODIS)-NDVI data and meteorological data from 2000 to 2022.In addition,the response characteristics of vegetation to temperature,precipitation,and human activity were assessed using trend analysis,partial correlation analysis,and residual analysis.Results indicated that,after in-depth research,from 2000 to 2022,the TRSR's average NDVI during the growing season was 0.3482.The preliminary ranking of the average NDVI for different vegetation types was as follows:shrubland(0.5762)>forest(0.5443)>meadow(0.4219)>highland vegetation(0.2223)>steppe(0.2159).The NDVI during the growing season exhibited a fluctuating growth trend,with an average growth rate of 0.0018/10a(P<0.01).Notably,forests displayed a significant development trend throughout the growing season,possessing the fastest rate of change in NDVI(0.0028/10a).Moreover,the upward trends in NDVI for forests and steppes exhibited extensive spatial distributions,with significant increases accounting for 95.23%and 93.80%,respectively.The sensitivity to precipitation was significantly enhanced in other vegetation types other than highland vegetation.By contrast,steppes,meadows,and highland vegetation demonstrated relatively high vulnerability to temperature fluctuations.A further detailed analysis revealed that climate change had a significant positive impact on the TRSR from 2000 to 2022,particularly in its northwestern areas,accounting for 85.05%of the total area.Meanwhile,human activity played a notable positive role in the southwestern and southeastern areas of the TRSR,covering 62.65%of the total area.Therefore,climate change had a significantly higher impact on NDVI during the growing season in the TRSR than human activity.展开更多
The Mongolian Plateau in East Asia is one of the largest contingent arid and semi-arid areas of the world.Under the impacts of climate change and human activities,desertification is becoming increasingly severe on the...The Mongolian Plateau in East Asia is one of the largest contingent arid and semi-arid areas of the world.Under the impacts of climate change and human activities,desertification is becoming increasingly severe on the Mongolian Plateau.Understanding the vegetation dynamics in this region can better characterize its ecological changes.In this study,based on Moderate Resolution Imaging Spectroradiometer(MODIS)images,we calculated the kernel normalized difference vegetation index(kNDVI)on the Mongolian Plateau from 2000 to 2023,and analyzed the changes in kNDVI using the Theil-Sen median trend analysis and Mann-Kendall significance test.We further investigated the impact of climate change on kNDVI change using partial correlation analysis and composite correlation analysis,and quantified the effects of climate change and human activities on kNDVI change by residual analysis.The results showed that kNDVI on the Mongolian Plateau was increasing overall,and the vegetation recovery area in the southern region was significantly larger than that in the northern region.About 50.99%of the plateau showed dominant climate-driven effects of temperature,precipitation,and wind speed on kNDVI change.Residual analysis showed that climate change and human activities together contributed to 94.79%of the areas with vegetation improvement.Appropriate human activities promoted the recovery of local vegetation,and climate change inhibited vegetation growth in the northern part of the Mongolian Plateau.This study provides scientific data for understanding the regional ecological environment status and future changes and developing effective ecological protection measures on the Mongolian Plateau.展开更多
BACKGROUND The annual incidence of metabolic-associated fatty liver disease(MAFLD)in China has been increasing and is often overlooked owing to its insidious charac-teristics.Approximately 50%of the patients have a no...BACKGROUND The annual incidence of metabolic-associated fatty liver disease(MAFLD)in China has been increasing and is often overlooked owing to its insidious charac-teristics.Approximately 50%of the patients have a normal weight or are not obese.They are said to have lean-type MAFLD,and few studies of such patients are available.Because MAFLD is associated with abnormal lipid metabolism,lipid-targeted metabolomics was used in this study to provide experimental evidence for early diagnosis and pathogenesis.MAFLD and analyze metabolic pathways.UPLC-Q-Orbitrap/MS content determination was used to determine serum palmitic acid(PA),oleic acid(OA),linoleic acid(LA),and arachidonic acid(AA)levels in lean-type MAFLD patients.RESULTS Urea nitrogen and uric acid levels were higher in lean-type MAFLD patients than in healthy individuals(P<0.05).Alanine transaminase and cholinesterase levels were higher in lean-type MAFLD patients than in healthy indi-viduals(P<0.01).The expression of high-density lipoprotein and apolipoprotein A-1 were lower in lean-type MAFLD patients than in healthy individuals(P<0.05)and the expression of triglycerides and fasting blood glucose were increased(P<0.01).A total of 65 biomarkers that affected the synthesis and metabolism of fatty acids were found with P<0.05 and variable importance in projection>1.The levels of PA,OA,LA,and AA were significantly increased compared with healthy individuals.CONCLUSION The metabolic profiles of lean-type MAFLD patients and healthy participants differed significantly,yielding 65 identified biomarkers.PA,OA,LA,and AA exhibited the most significant changes,offering valuable clinical guidance for prevention and treatment of lean-type MAFLD.展开更多
Actinidia arguta is a type of kiwi fruit with a smooth glabrous shape,which provides high nutritional value,a sweet and sour taste,and excellent healthcare function.However,it is a typical climacteric fruit and decomp...Actinidia arguta is a type of kiwi fruit with a smooth glabrous shape,which provides high nutritional value,a sweet and sour taste,and excellent healthcare function.However,it is a typical climacteric fruit and decomposes quickly when stored.For delaying senescence,the effect of postharvest short-time partial dehydration(STPD)on the storage quality of A.arguta was investigated under dehydration rates of 2%,4%,and 6%coupled with storage at(2.0±0.5)℃,respectively.Results showed that appropriate dehydration treatment coupled with low temperature storage inhibited the pectinase activity and the decomposition of propectin,thus maintaining fruit firmness,reducing fruit decay rate,regulating the generation of abscisic acid delaying ethylene production,and decreasing the peak level of respiration rate.it also inhibited the reduction of total soluble solid,titratable acid,and vitamin C,maintains catalase and peroxidase activity.based on the present study,the 4%dehydration treatment was the most effective,which extended the storage period up to 60 days and reduced the decay rate to 33%.in conclusion,it was revealed that STPD could be an effective method for retarding the losses that occurred in the fruit quality of A.arguta during cold storage.展开更多
As an important means regulating the relationship between human and natural ecosystem,ecological restoration program plays a key role in restoring ecosystem functions.The Grain-for-Green Program(GFGP,One of the world...As an important means regulating the relationship between human and natural ecosystem,ecological restoration program plays a key role in restoring ecosystem functions.The Grain-for-Green Program(GFGP,One of the world’s most ambitious ecosystem conservation set-aside programs aims to transfer farmland on steep slopes to forestland or grassland to increase vegetation coverage)has been widely implemented from 1999 to 2015 and exerted significant influence on land use and ecosystem services(ESs).In this study,three ecological models(In VEST,RUSLE,and CASA)were used to accurately calculate the three key types of ESs,water yield(WY),soil conservation(SC),and net primary production(NPP)in Karst area of southwestern China from 1982 to 2015.The impact of GFGP on ESs and trade-offs was analyzed.It provides practical guidance in carrying out ecological regulation in Karst area of China under global climate change.Results showed that ESs and trade-offs had changed dramatically driven by GFGP.In detail,temporally,SC and NPP exhibited an increasing trend,while WY exhibited a decreasing trend.Spatially,SC basically decreased from west to east;NPP basically increased from north to south;WY basically increased from west to east;NPP and SC,SC and WY developed in the direction of trade-offs driven by the GFGP,while NPP and WY developed in the direction of synergy.Therefore,future ecosystem management and restoration policy-making should consider trade-offs of ESs so as to achieve sustainable provision of ESs.展开更多
Nondestructive method of measuring soluble solids content (SSC) of citrus fruits was developed using Fourier transform near infrared reflectance (FT-NIR) measurements collected through optics fiber. The models describ...Nondestructive method of measuring soluble solids content (SSC) of citrus fruits was developed using Fourier transform near infrared reflectance (FT-NIR) measurements collected through optics fiber. The models describing the relationship between SSC and the NIR spectra of citrus fruits were developed and evaluated. Different spectra correction algorithms (standard normal variate (SNV), multiplicative signal correction (MSC)) were used in this study. The relationship between laboratory SSC and FT-NIR spectra of citrus fruits was analyzed via principle component regression (PCR) and partial least squares (PLS) re- gression method. Models based on the different spectral ranges were compared in this research. The first derivative and second derivative were applied to all spectra to reduce the effects of sample size, light scattering, instrument noise, etc. Different baseline correction methods were applied to improve the spectral data quality. Among them the second derivative method after baseline correction produced best noise removing capability and yielded optimal calibration models. A total of 170 NIR spectra were acquired; 135 NIR spectra were used to develop the calibration model; the remaining spectra were used to validate the model. The developed PLS model describing the relationship between SSC and NIR reflectance spectra could predict SSC of 35 samples with correlation coefficient of 0.995 and RMSEP of 0.79 °Brix.展开更多
To evaluate the potential of FT-NIR spectroscopy and the influence of the distance between the light source/detection probe and the fruit for measuring the sugar content (SC) of Fuji apples, diffuse reflectance spectr...To evaluate the potential of FT-NIR spectroscopy and the influence of the distance between the light source/detection probe and the fruit for measuring the sugar content (SC) of Fuji apples, diffuse reflectance spectra were measured in the spectral range from 12500 to 4000 cm^-1 at 0 mm, 2 mm, 4 mm and 6 mm distances. Four calibration models at four distances were established between diffused reflectance spectra and sugar content by partial least squares (PLS) analysis. The correlation coefficients (R) of calibrations ranged from 0.982 to 0.997 with SEC values from 0.138 to 0.453 and the SECV values from 0.74 to 1.58. The best model of original spectra at 0 mm distance yielded high correlation determination of 0.918, a SEC of 0.092, and a SEP of 0.773. The results showed that different light/detection probe-fruit distances influence the apple reflective spectra and SC predictions.展开更多
This study is intended to explore the chemical differences of Acori Tatarinowii Rhizoma （ATR） samples collected from two habitats, Sichuan and Anhui provinces, China. Gas chromatography-mass spectrometry （GC-MS） w...This study is intended to explore the chemical differences of Acori Tatarinowii Rhizoma （ATR） samples collected from two habitats, Sichuan and Anhui provinces, China. Gas chromatography-mass spectrometry （GC-MS） was applied to establishing the quantitative chemical fingerprints of ATRs. A total of 104 volatile compounds were identified and quantified with the information of mass spectra and retention index （RI）. Furthermore, least absolute shrinkage and selection operator （LASSO）, a sparse regularization method, combined with subsampling was employed to improve the classification ability of partial least squares-discriminant analysis （PLS-DA）. After variable selection by LASSO, three chemical markers,β-elemene, α-selinene and α-asarone, were identified for the discrimination of ATRs from two habitats, and the total classification correct rate was increased from 82.76% to 96.55%. The proposed LASSO-PLS-DA method can serve as an efficient strategy for screening marked chemical components and geo-herbalism research of traditional Chinese medicines.展开更多
Laser-induced breakdown spectroscopy （LIBS） has become a powerful technology in geological applications. The correct identification of rocks and soils is critical to many geological projects. In this study, LIBS dat...Laser-induced breakdown spectroscopy （LIBS） has become a powerful technology in geological applications. The correct identification of rocks and soils is critical to many geological projects. In this study, LIBS database software with a user-friendly and intuitive interface is developed based on Windows, consisting of a database module and a sample identification module. The database module includes a basic database containing LIBS persistent lines for elements and a dedicated geological database containing LIBS emission lines for several rock and soil reference standards. The module allows easy use of the data. A sample identification module based on partial least squares discriminant analysis （PLS-DA） or support vector machine （SVM） algorithms enables users to classify groups of unknown spectra. The developed system was used to classify rock and soil data sets in a dedicated database and the results demonstrate that the system is capable of fast and accurate classification of rocks and soils, and is thus useful for the detection of geological materials.展开更多
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 National Natural Science Foundation of China(Nos.21205145,21276006,21036009)the Open Funds of State Key Laboratory of Chemo/Biosensing and Chemometrics of Hunan University(No.201111)+1 种基金the Special Fund for Basic Scientific Research of Central Colleges,South-Central University for Nationalities(Nos.CZZ10005 and CZQ11012)the 'Five-twelfth' National Science and Technology Support Program (No.2012BAI27B00)
文摘Rapid and sensitive recognition of herbal pieces according to different concocted processing is crucial to quality control and pharmaceutical effect. Near-infrared （NIR） and mid-infrared （MIR） technology combined with supervised pattern recognition based on partial least-squares discriminant analysis （PLSDA） was attempted to classify and recognize six different concocted processing pieces of 600 Areca catechu L. samples and the influence of fingerprint information preprocessing methods on recognition performance was also investigated in this work. Recognition rates of 99.24%, 100% and 99.49% for original fingerprint, multiple scatter correct （MSC） fingerprint and second derivative （2nd derivative） fingerprint of NIR spectra were achieved by PLSDA models, respectively. Meanwhile, a perfect recognition rate of 100% was obtained for the above three fingerprint models of MIR spectra. In conclusion, PLSDA can rapidly and effectively extract otherness of fingerprint information from NIR and MIR spectra to identify different concocted herbal pieces ofA. catechu.
基金supported by the National Research Foundation of Korea(NRF)funded by the Korean government(MSIT)(Grant number:RS-2025-02316700,and RS-2025-00522430)the China Scholarship Council Program。
文摘The bandgap is a key parameter for understanding and designing hybrid perovskite material properties,as well as developing photovoltaic devices.Traditional bandgap calculation methods like ultravioletvisible spectroscopy and first-principles calculations are time-and power-consuming,not to mention capturing bandgap change mechanisms for hybrid perovskite materials across a wide range of unknown space.In the present work,an artificial intelligence ensemble comprising two classifiers(with F1 scores of 0.9125 and 0.925)and a regressor(with mean squared error of 0.0014 eV)is constructed to achieve high-precision prediction of the bandgap.The bandgap perovskite dataset is established through highthroughput prediction of bandgaps by the ensemble.Based on the self-built dataset,partial dependence analysis(PDA)is developed to interpret the bandgap influential mechanism.Meanwhile,an interpretable mathematical model with an R^(2)of 0.8417 is generated using the genetic programming symbolic regression(GPSR)technique.The constructed PDA maps agree well with the Shapley Additive exPlanations,the GPSR model,and experiment verification.Through PDA,we reveal the boundary effect,the bowing effect,and their evolution trends with key descriptors.
基金Under the auspices of National Natural Science Foundation of China(No.42061020)Natural Science Foundation of Guangxi Zhuang Autonomous Region(No.2018JJA150135)+2 种基金Guangxi Key Research and Development Program(No.AA18118038)Science and Technology Department of Guangxi Zhuang Autonomous Region(No.2019AC20088)High Level Talent Introduction Project of Beibu Gulf University(No.2019KYQD28)。
文摘Scientific understanding of the trade-offs between services is crucial for the scientific management and protection of ecosys-tems and the formulation of resource management policies.This study integrated meteorological,land use,and soil data to assess the ecosystem services,namely,water yield(WY),soil erosion(SE),and carbon sinks(CS),in peak-cluster depression basins on the Sino-Vietnamese border in China during 2000-2020.It analyzed the trade-offs and synergistic relationships among the three ecosystem ser-vices and their time-lag effects and driving mechanisms with the help of pixel-by-pixel time-lag intercorrelation and geographical de-tector methods.Results show that:1)from 2000 to 2020,the key ecosystem service indicators in the peak-cluster depression basins on the Sino-Vietnamese border in China demonstrated a significant and synergistic trend of positive change.The WY increased at a rate of 11.99 mm/yr,CS increased at a rate of 2.44 g C/(m^(2)∙yr),and SE decreased at a rate of 0.06 t/(ha∙yr).2)Most areas showed a synergistic relationship across the three ecosystem services,and the areas with a trade-off relationship were mostly concentrated in Baise City and the southwest of Chongzuo City,Guangxi.3)The time-lag effect between SE and WY was mostly concentrated in 0 yr,that between SE and CS was mostly concentrated in 5 yr,and that between CS and WY was mostly concentrated in 1 yr.4)Population density was the controlling factor between SE and WY.Vegetation coverage factor is the main controlling factor between SE and CS.The lithologic factor is the main controlling factor between CS and WY.Studying the trade-off relationship of ecosystem services at spatial and tem-poral scales on the Sino-Vietnamese border in China karst areas can provide a basis for regional ecological construction and develop-ment strategies,and it is conducive to meeting regional interest needs,maximizing comprehensive benefits,balancing the ecological en-vironment,and achieving regional sustainable development.
基金supported by the Leading Talent of the Science and Technology Nova Program of Zhejiang(No.2020R52039)the Outstanding Innovative Team Supporting Plan of Jiaxing City(No.2022-LHYJ-02-0503-02)+1 种基金the Key Research Project of Yangtze Delta Region Institute of Tsinghua University(No.2023ZQZ005)the Postgraduate Research&Practice Innovation Program of Jiangsu Province(No.SJCX22-1386).
文摘In this study,we analyzed the characteristics of three-dimensional excitation-emission matrix spectra(EEMs)of 150 samples from five industrial wastewater types and domestic sewage to track water pollution sources effectively.We then developed a recognition model for wastewater EEMs by establishing a feature dataset containing fluorescence peak values and parameters derived from EEMs,integrated with machine learning techniques.This model enables the rapid and precise identification of pollution sources.Our findings suggest that although the EEMs of the sixwastewater categories are distinct,visual differentiation is challenging.This was confirmed by cosine similarity assessments,showing some samples with low within-group(<0.8)and high between-group(>0.95)similarities.Despite significant variations in EEMs features acrosswastewater categories,identifying specific pollutants remains difficult,especially for pulp mills and leather effluents.Among the tested classification algorithms,Support Vector Machine(SVM)achieved the highest performance with91.7%accuracy,94%precision,91%recall,and 92%F_(1)-score,outperforming K-Nearest Neighbors and Partial Least Squares Discriminant Analysis.The SVM significantly improved identification accuracy for pulpmill and leather processing wastewaters compared to other models.To enhance identification accuracy,further exploration of EEMs features and expanding the training dataset are recommended.Combining EEMs features with machine learning presents a promising method for improvingwater pollution supervision and source tracing in environmental management practices.
基金Supported by the National Natural Science Foundation of China(No.30725045)Shanghai Leading Academic Discipline Project (No.B906)in part by the Scientific Foundation of Shanghai China(Nos.07DZ19728, 06DZ19717 and 06DZ19005)
文摘For quality control purpose, an approach of fingerprinting and simultaneous quantification of five major bioactive constituents of Rhizoma Coptidis was established via a high-performance liquid chromatograph coupled with a photodiode array UV detector（HPLC-DAD） and an electrospray ionization mass spectrometer（HPLC-ESI/MS） The compounds were identified on the basis of the comparison of their mass spectra with literature data and those of standard samples and quantified by the HPLC-DAD method. Baseline separation was achieved on an XTerra C18 column（5 μm, 250 mm×4.6 mm i. d.） with linear gradient elution of formate buffer（consisting of 0.5% formic acid, adjusted to pH=4.5 with ammonia） and acetonitrile（consisting of 0.2% formic acid and 0.2% triethylamine）. The me- thod was validated for linearity（r^2〉0.9995）, repeatability（RSD〈3.1%）, intra- and inter-day precision（RSD〈1.8%） with recovery（99.9%-105.1%）, limits of detection（0.15-0.35 μg/mL）, and limits of quantification（0.53-0.82 μg/mL）. The similarities of 32 batches of Rhizoma Coptidis and their classification according to their manufacturers were based on the retention time and peak areas of the characteristic compounds. The five compounds were selected for quality assessment ofRhizoma coptidis via partial least squares analysis（PLS）.
基金This work was financially supported by the National Natural Science Foundation of China(No.31870568)Shandong Provincial Natural Science Foundation for Distinguished Young Scholars(China)(No.ZR2019JQ10)+1 种基金the Major Program of the Shandong Province Natural Science Foundation(No.ZR2018ZB0208)the"Transformational Technologies for Clean Energy and Demonstration"Strategic Priority Research Program of the Chinese Academy of Sciences(No.XDA21060201).
文摘In this study,multivariate analysis methods,including a principal component analysis(PCA)and partial least square(PLS)analysis,were applied to reveal the inner relationship of the key variables in the process of H_(2)O_(2)-assisted Na_(2)CO_(3)(HSC)pretreatment of corn stover.A total of 120 pretreatment experiments were implemented at the lab scale under different conditions by varying the particle size of the corn stover and process variables.The results showed that the Na_(2)CO_(3) dosage and pretreatment temperature had a strong influence on lignin removal,whereas pulp refining instrument(PFI)refining and Na_(2)CO_(3) dosage played positive roles in the final total sugar yield.Furthermore,it was found that pretreatment conditions had a more significant impact on the amelioration of pretreatment effectiveness compared with the properties of raw corn stover.In addition,a prediction of the effectiveness of the corn stover HSC pretreatment based on a PLS analysis was conducted for the first time,and the test results of the predictability based on additional pretreatment experiments proved that the developed PLS model achieved a good predictive performance(particularly for the final total sugar yield),indicating that the developed PLS model can be used to predict the effectiveness of HSC pretreatment.Therefore,multivariate analysis can be potentially used to monitor and control the pretreatment process in future large-scale biorefinery applications.
文摘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.
基金Ministero dell'Istruzione,dell'Universitàe della Ricerca(MIUR),Italy,for the financial support to this work,grant 60%2014
文摘The performance of different chemometric approaches was evaluated in the spectrophotometric determination of pharmaceutical mixtures characterized by having the amount of components with a very high ratio. Principal component regression （PCR）, partial least squares with one dependent variable （PLS1） or multi-dependent variables （PLS2）, and multivariate curve resolution （MCR） were applied to the spectral data of a ternary mixture containing paracetamol, sodium ascorbate and chlorpheniramine （150：140：1, m/m/m）, and a quaternary mixture containing paracetamol, caffeine, phenylephrine and chlorpheniramine （125：6. 25：1.25：1, m/m/m/m）. The UV spectra of the calibration samples in the range of 200-320 nm were pre-treated by removing noise and useless data, and the wavelength regions having the most useful analytical information were selected using the regression coefficients calculated in the multivariate modeling. All the defined chemometric models were validated on external sample sets and then applied to commercial pharmaceutical formulations. Different data intervals, fixed at 0.5, 1.0, and 2.0 point/nm, were tested to optimize the prediction ability of the models. The best results were obtained using the PLSlcalibration models and the quantification of the species of a lower amount was sig- nificantly improved by adopting 0.5 data interval, which showed accuracy between 94.24% and 107.76%.
基金Supported by the National Natural Science Foundation of China(61374166,6153303)the Doctoral Fund of Ministry of Education of China(20120010110010)the Fundamental Research Funds for the Central Universities(YS1404,JD1413,ZY1502)
文摘Interpretative structural model(ISM) can transform a multivariate problem into several sub-variable problems to analyze a complex industrial structure in a more efficient way by building a multi-level hierarchical structure model. To build an ISM of a production system, the partial correlation coefficient method is proposed to obtain the adjacency matrix, which can be transformed to ISM. According to estimation of correlation coefficient, the result can give actual variable correlations and eliminate effects of intermediate variables. Furthermore, this paper proposes an effective approach using ISM to analyze the main factors and basic mechanisms that affect the energy consumption in an ethylene production system. The case study shows that the proposed energy consumption analysis method is valid and efficient in improvement of energy efficiency in ethylene production.
基金supported by the National Natural Science Foundation of China (42377472, 42174055)the Jiangxi Provincial Social Science "Fourteenth Five-Year Plan" (2024) Fund Project (24GL45)+1 种基金the Research Center of Resource and Environment Economics (20RGL01)the Provincial Finance Project of Jiangxi Academy of Sciences-Young Talent Cultivation Program (2023YSBG50010)
文摘The Three-River Source Region(TRSR)in China holds a vital position and exhibits an irreplaceable strategic importance in ecological preservation at the national level.On the basis of an in-depth study of the vegetation evolution in the TRSR from 2000 to 2022,we conducted a detailed analysis of the feedback mechanism of vegetation growth to climate change and human activity for different vegetation types.During the growing season,the spatiotemporal variations of normalized difference vegetation index(NDVI)for different vegetation types in the TRSR were analyzed using the Moderate Resolution Imaging Spectroradiometer(MODIS)-NDVI data and meteorological data from 2000 to 2022.In addition,the response characteristics of vegetation to temperature,precipitation,and human activity were assessed using trend analysis,partial correlation analysis,and residual analysis.Results indicated that,after in-depth research,from 2000 to 2022,the TRSR's average NDVI during the growing season was 0.3482.The preliminary ranking of the average NDVI for different vegetation types was as follows:shrubland(0.5762)>forest(0.5443)>meadow(0.4219)>highland vegetation(0.2223)>steppe(0.2159).The NDVI during the growing season exhibited a fluctuating growth trend,with an average growth rate of 0.0018/10a(P<0.01).Notably,forests displayed a significant development trend throughout the growing season,possessing the fastest rate of change in NDVI(0.0028/10a).Moreover,the upward trends in NDVI for forests and steppes exhibited extensive spatial distributions,with significant increases accounting for 95.23%and 93.80%,respectively.The sensitivity to precipitation was significantly enhanced in other vegetation types other than highland vegetation.By contrast,steppes,meadows,and highland vegetation demonstrated relatively high vulnerability to temperature fluctuations.A further detailed analysis revealed that climate change had a significant positive impact on the TRSR from 2000 to 2022,particularly in its northwestern areas,accounting for 85.05%of the total area.Meanwhile,human activity played a notable positive role in the southwestern and southeastern areas of the TRSR,covering 62.65%of the total area.Therefore,climate change had a significantly higher impact on NDVI during the growing season in the TRSR than human activity.
基金National Key Research and Development Program on Enhancement of Soil and Water Ecological Security and Guarantee Technology in Desert Oasis Areas(2023YFF130420103)Three North Project of Xinhua Forestry Highland Demonstration Science and Technology Construction Project,the Technology and Demonstration of Near-Natural Modification of Artificial Protective Forest Structures and Enhancement of Soil and Water Conservation Functions in Ecological Protection Belt(2023YFF1305201)+2 种基金Multi-dimensional Coupled Soil-surface-groundwater Hydrological Processes and Vegetation Regulation Mechanism in Loess Area of the National Natural Science Foundation of China(U2243202)Hot Tracking Program of Beijing Forestry University"Planting a Billion Trees"Program and China-Mongolia Cooperation on Desertification in China(2023BLRD04)Research on Ecological Photovoltaic Vegetation Configuration Model and Restoration Technology(AMKJ2023-17).
文摘The Mongolian Plateau in East Asia is one of the largest contingent arid and semi-arid areas of the world.Under the impacts of climate change and human activities,desertification is becoming increasingly severe on the Mongolian Plateau.Understanding the vegetation dynamics in this region can better characterize its ecological changes.In this study,based on Moderate Resolution Imaging Spectroradiometer(MODIS)images,we calculated the kernel normalized difference vegetation index(kNDVI)on the Mongolian Plateau from 2000 to 2023,and analyzed the changes in kNDVI using the Theil-Sen median trend analysis and Mann-Kendall significance test.We further investigated the impact of climate change on kNDVI change using partial correlation analysis and composite correlation analysis,and quantified the effects of climate change and human activities on kNDVI change by residual analysis.The results showed that kNDVI on the Mongolian Plateau was increasing overall,and the vegetation recovery area in the southern region was significantly larger than that in the northern region.About 50.99%of the plateau showed dominant climate-driven effects of temperature,precipitation,and wind speed on kNDVI change.Residual analysis showed that climate change and human activities together contributed to 94.79%of the areas with vegetation improvement.Appropriate human activities promoted the recovery of local vegetation,and climate change inhibited vegetation growth in the northern part of the Mongolian Plateau.This study provides scientific data for understanding the regional ecological environment status and future changes and developing effective ecological protection measures on the Mongolian Plateau.
基金Supported by Shanghai Natural Science Foundation,No.22ZR1455900Shanghai Putuo District Health System Science and Technology Innovation Project Key Project,No.ptkwws202201Shanghai Putuo District Xinglin Excellent Youth Talent Training Program,No.ptxlyq2201.
文摘BACKGROUND The annual incidence of metabolic-associated fatty liver disease(MAFLD)in China has been increasing and is often overlooked owing to its insidious charac-teristics.Approximately 50%of the patients have a normal weight or are not obese.They are said to have lean-type MAFLD,and few studies of such patients are available.Because MAFLD is associated with abnormal lipid metabolism,lipid-targeted metabolomics was used in this study to provide experimental evidence for early diagnosis and pathogenesis.MAFLD and analyze metabolic pathways.UPLC-Q-Orbitrap/MS content determination was used to determine serum palmitic acid(PA),oleic acid(OA),linoleic acid(LA),and arachidonic acid(AA)levels in lean-type MAFLD patients.RESULTS Urea nitrogen and uric acid levels were higher in lean-type MAFLD patients than in healthy individuals(P<0.05).Alanine transaminase and cholinesterase levels were higher in lean-type MAFLD patients than in healthy indi-viduals(P<0.01).The expression of high-density lipoprotein and apolipoprotein A-1 were lower in lean-type MAFLD patients than in healthy individuals(P<0.05)and the expression of triglycerides and fasting blood glucose were increased(P<0.01).A total of 65 biomarkers that affected the synthesis and metabolism of fatty acids were found with P<0.05 and variable importance in projection>1.The levels of PA,OA,LA,and AA were significantly increased compared with healthy individuals.CONCLUSION The metabolic profiles of lean-type MAFLD patients and healthy participants differed significantly,yielding 65 identified biomarkers.PA,OA,LA,and AA exhibited the most significant changes,offering valuable clinical guidance for prevention and treatment of lean-type MAFLD.
基金supported by Liaoning Provincial Central Guiding Local Science and Technology Development Fund Project(2023JH6/100100003)Shenyang Science and Technology Plan Seed industry innovation Project(22-318-2-11).
文摘Actinidia arguta is a type of kiwi fruit with a smooth glabrous shape,which provides high nutritional value,a sweet and sour taste,and excellent healthcare function.However,it is a typical climacteric fruit and decomposes quickly when stored.For delaying senescence,the effect of postharvest short-time partial dehydration(STPD)on the storage quality of A.arguta was investigated under dehydration rates of 2%,4%,and 6%coupled with storage at(2.0±0.5)℃,respectively.Results showed that appropriate dehydration treatment coupled with low temperature storage inhibited the pectinase activity and the decomposition of propectin,thus maintaining fruit firmness,reducing fruit decay rate,regulating the generation of abscisic acid delaying ethylene production,and decreasing the peak level of respiration rate.it also inhibited the reduction of total soluble solid,titratable acid,and vitamin C,maintains catalase and peroxidase activity.based on the present study,the 4%dehydration treatment was the most effective,which extended the storage period up to 60 days and reduced the decay rate to 33%.in conclusion,it was revealed that STPD could be an effective method for retarding the losses that occurred in the fruit quality of A.arguta during cold storage.
基金Under the auspices of National Key Technology Research and Development Project of China(No.2018YFC0507301-02)Chinese Academy of Sciences,Strategic Pilot Science and Technology Project(Class A)(No.XDA2002040201)Shaanxi Province Natural Science Basic Research Project(No.2018JM4016)
文摘As an important means regulating the relationship between human and natural ecosystem,ecological restoration program plays a key role in restoring ecosystem functions.The Grain-for-Green Program(GFGP,One of the world’s most ambitious ecosystem conservation set-aside programs aims to transfer farmland on steep slopes to forestland or grassland to increase vegetation coverage)has been widely implemented from 1999 to 2015 and exerted significant influence on land use and ecosystem services(ESs).In this study,three ecological models(In VEST,RUSLE,and CASA)were used to accurately calculate the three key types of ESs,water yield(WY),soil conservation(SC),and net primary production(NPP)in Karst area of southwestern China from 1982 to 2015.The impact of GFGP on ESs and trade-offs was analyzed.It provides practical guidance in carrying out ecological regulation in Karst area of China under global climate change.Results showed that ESs and trade-offs had changed dramatically driven by GFGP.In detail,temporally,SC and NPP exhibited an increasing trend,while WY exhibited a decreasing trend.Spatially,SC basically decreased from west to east;NPP basically increased from north to south;WY basically increased from west to east;NPP and SC,SC and WY developed in the direction of trade-offs driven by the GFGP,while NPP and WY developed in the direction of synergy.Therefore,future ecosystem management and restoration policy-making should consider trade-offs of ESs so as to achieve sustainable provision of ESs.
基金Project supported by New Century Excellent Talents in University(No. NCET-04-0524), and the Research Fund for the Doctoral Pro-gram of Higher Education (No. 20030335060) of China
文摘Nondestructive method of measuring soluble solids content (SSC) of citrus fruits was developed using Fourier transform near infrared reflectance (FT-NIR) measurements collected through optics fiber. The models describing the relationship between SSC and the NIR spectra of citrus fruits were developed and evaluated. Different spectra correction algorithms (standard normal variate (SNV), multiplicative signal correction (MSC)) were used in this study. The relationship between laboratory SSC and FT-NIR spectra of citrus fruits was analyzed via principle component regression (PCR) and partial least squares (PLS) re- gression method. Models based on the different spectral ranges were compared in this research. The first derivative and second derivative were applied to all spectra to reduce the effects of sample size, light scattering, instrument noise, etc. Different baseline correction methods were applied to improve the spectral data quality. Among them the second derivative method after baseline correction produced best noise removing capability and yielded optimal calibration models. A total of 170 NIR spectra were acquired; 135 NIR spectra were used to develop the calibration model; the remaining spectra were used to validate the model. The developed PLS model describing the relationship between SSC and NIR reflectance spectra could predict SSC of 35 samples with correlation coefficient of 0.995 and RMSEP of 0.79 °Brix.
基金Project (No. 30270763) supported by the National Natural Science Foundation of China
文摘To evaluate the potential of FT-NIR spectroscopy and the influence of the distance between the light source/detection probe and the fruit for measuring the sugar content (SC) of Fuji apples, diffuse reflectance spectra were measured in the spectral range from 12500 to 4000 cm^-1 at 0 mm, 2 mm, 4 mm and 6 mm distances. Four calibration models at four distances were established between diffused reflectance spectra and sugar content by partial least squares (PLS) analysis. The correlation coefficients (R) of calibrations ranged from 0.982 to 0.997 with SEC values from 0.138 to 0.453 and the SECV values from 0.74 to 1.58. The best model of original spectra at 0 mm distance yielded high correlation determination of 0.918, a SEC of 0.092, and a SEP of 0.773. The results showed that different light/detection probe-fruit distances influence the apple reflective spectra and SC predictions.
基金Project(21465016)supported by the National Natural Foundation of China
文摘This study is intended to explore the chemical differences of Acori Tatarinowii Rhizoma （ATR） samples collected from two habitats, Sichuan and Anhui provinces, China. Gas chromatography-mass spectrometry （GC-MS） was applied to establishing the quantitative chemical fingerprints of ATRs. A total of 104 volatile compounds were identified and quantified with the information of mass spectra and retention index （RI）. Furthermore, least absolute shrinkage and selection operator （LASSO）, a sparse regularization method, combined with subsampling was employed to improve the classification ability of partial least squares-discriminant analysis （PLS-DA）. After variable selection by LASSO, three chemical markers,β-elemene, α-selinene and α-asarone, were identified for the discrimination of ATRs from two habitats, and the total classification correct rate was increased from 82.76% to 96.55%. The proposed LASSO-PLS-DA method can serve as an efficient strategy for screening marked chemical components and geo-herbalism research of traditional Chinese medicines.
基金supported by National Major Scientific Instruments and Equipment Development Special Funds,China(No.2011YQ030113)
文摘Laser-induced breakdown spectroscopy （LIBS） has become a powerful technology in geological applications. The correct identification of rocks and soils is critical to many geological projects. In this study, LIBS database software with a user-friendly and intuitive interface is developed based on Windows, consisting of a database module and a sample identification module. The database module includes a basic database containing LIBS persistent lines for elements and a dedicated geological database containing LIBS emission lines for several rock and soil reference standards. The module allows easy use of the data. A sample identification module based on partial least squares discriminant analysis （PLS-DA） or support vector machine （SVM） algorithms enables users to classify groups of unknown spectra. The developed system was used to classify rock and soil data sets in a dedicated database and the results demonstrate that the system is capable of fast and accurate classification of rocks and soils, and is thus useful for the detection of geological materials.
