Hydrogen production by water reduction reactions has received considerable attention because hydrogen is considered a clean-energy carrier,key for a sustainable energy future.Computational methods have been widely use...Hydrogen production by water reduction reactions has received considerable attention because hydrogen is considered a clean-energy carrier,key for a sustainable energy future.Computational methods have been widely used to study the reaction mechanism of the hydrogen evolution reaction(HER),but the calculation results need to be supported by experimental results and direct evidence to confirm the mechanistic insights.In this review,we discuss the fundamental principles of the in situ spectroscopic strategy and a theoretical model for a mechanistic understanding of the HER.In addition,we investigate recent studies by in situ Fourier transform infrared(FTIR),Raman spectroscopy,and X-ray absorption spectroscopy(XAS) and cover new findings that occur at the catalyst-electrolyte interface during HER.These spectroscopic strategies provide practical ways to elucidate catalyst phase,reaction intermediate,catalyst-electrolyte interface,intermediate binding energy,metal valency state,and coordination environment during HER.展开更多
Cowpea (Vigna unguiculata L. Walp) is a multi-purpose legume with high quality protein for human consumption and livestock. The objective of this work was to develop near-infrared spectroscopy (NIRS) prediction models...Cowpea (Vigna unguiculata L. Walp) is a multi-purpose legume with high quality protein for human consumption and livestock. The objective of this work was to develop near-infrared spectroscopy (NIRS) prediction models to estimate protein content in cowpea. A total of 116 cowpea breeding lines with a wide range of protein contents (19.28 % to 32.04%) were selected to build the model using whole seed and ground seed samples. Partial least-squares discriminant analysis (PLS-DA) regression technique with different pre-treatments (derivatives, standard normal variate, and multiplicative scatter correction) were carried out to develop the protein prediction model. Results showed: 1) spectral plots of both the whole seed and ground seed showed higher spectral scatter at higher wavelengths (>1450 nm), 2) data pre-processing affects prediction accuracy for bot whole seed and ground seed samples, 3) prediction using ground seed samples (0.64 R<sup>2</sup> 0.85) is better than the whole seed (0.33 R<sup>2</sup> 0.78), and 4) the data pre-processing second derivative with standard normal variate has the best prediction (R<sup>2</sup>_whole seed = 0.78, R<sup>2</sup>_ground seed = 0.85). The results will be of interest in cowpea breeding programs aimed at improving total seed protein content.展开更多
One of the most pressing concerns for the consumer market is the detection of adulteration in meat products due to their preciousness.The rapid and accurate identification mechanism for lard adulteration in meat produ...One of the most pressing concerns for the consumer market is the detection of adulteration in meat products due to their preciousness.The rapid and accurate identification mechanism for lard adulteration in meat products is highly necessary,for developing a mechanism trusted by consumers and that can be used to make a definitive diagnosis.Fourier Transform Infrared Spectroscopy(FTIR)is used in this work to identify lard adulteration in cow,lamb,and chicken samples.A simplified extraction method was implied to obtain the lipids from pure and adulterated meat.Adulterated samples were obtained by mixing lard with chicken,lamb,and beef with different concentrations(10%–50%v/v).Principal component analysis(PCA)and partial least square(PLS)were used to develop a calibration model at 800–3500 cm^(−1).Three-dimension PCA was successfully used by dividing the spectrum in three regions to classify lard meat adulteration in chicken,lamb,and beef samples.The corresponding FTIR peaks for the lard have been observed at 1159.6,1743.4,2853.1,and 2922.5 cm−1,which differentiate chicken,lamb,and beef samples.The wavenumbers offer the highest determination coefficient R2 value of 0.846 and lowest root mean square error of calibration(RMSEC)and root mean square error prediction(RMSEP)with an accuracy of 84.6%.Even the tiniest fat adulteration up to 10%can be reliably discovered using this methodology.展开更多
For optimization of production processes and product quality,often knowledge of the factors influencing the process outcome is compulsory.Thus,process analytical technology(PAT)that allows deeper insight into the proc...For optimization of production processes and product quality,often knowledge of the factors influencing the process outcome is compulsory.Thus,process analytical technology(PAT)that allows deeper insight into the process and results in a mathematical description of the process behavior as a simple function based on the most important process factors can help to achieve higher production efficiency and quality.The present study aims at characterizing a well-known industrial process,the transesterification reaction of rapeseed oil with methanol to produce fatty acid methyl esters(FAME)for usage as biodiesel in a continuous micro reactor set-up.To this end,a design of experiment approach is applied,where the effects of two process factors,the molar ratio and the total flow rate of the reactants,are investigated.The optimized process target response is the FAME mass fraction in the purified nonpolar phase of the product as a measure of reaction yield.The quantification is performed using attenuated total reflection infrared spectroscopy in combination with partial least squares regression.The data retrieved during the conduction of the DoE experimental plan were used for statistical analysis.A non-linear model indicating a synergistic interaction between the studied factors describes the reactor behavior with a high coefficient of determination(R^(2))of 0.9608.Thus,we applied a PAT approach to generate further insight into this established industrial process.展开更多
Over the last 100 years,significant advances have been made in the characterisation of milk composition for dairy cattle improvement programs.Technological progress has enabled a shift from labour intensive,on-farm co...Over the last 100 years,significant advances have been made in the characterisation of milk composition for dairy cattle improvement programs.Technological progress has enabled a shift from labour intensive,on-farm collection and processing of samples that assess yield and fat levels in milk,to large-scale processing of samples through centralised laboratories,with the scope extended to include quantification of other traits.Fourier-transform midinfrared(FT-MIR)spectroscopy has had a significant role in the transformation of milk composition phenotyping,with spectral-based predictions of major milk components already being widely used in milk payment and animal evaluation systems globally.Increasingly,there is interest in analysing the individual FT-MIR wavenumbers,and in utilising the FT-MIR data to predict other novel traits of importance to breeding programs.This includes traits related to the nutritional value of milk,the processability of milk into products such as cheese,and traits relevant to animal health and the environment.The ability to successfully incorporate these traits into breeding programs is dependent on the heritability of the FT-MIR predicted traits,and the genetic correlations between the FT-MIR predicted and actual trait values.Linking FT-MIR predicted traits to the underlying mutations responsible for their variation can be difficult because the phenotypic expression of these traits are a function of a diverse range of molecular and biological mechanisms that can obscure their genetic basis.The individual FT-MIR wavenumbers give insights into the chemical composition of milk and provide an additional layer of granularity that may assist with establishing causal links between the genome and observed phenotypes.Additionally,there are other molecular phenotypes such as those related to the metabolome,chromatin accessibility,and RNA editing that could improve our understanding of the underlying biological systems controlling traits of interest.Here we review topics of importance to phenotyping and genetic applications of FT-MIR spectra datasets,and discuss opportunities for consolidating FT-MIR datasets with other genomic and molecular data sources to improve future dairy cattle breeding programs.展开更多
A compact prototype based on mid-infrared wavelength modulation spectroscopy(WMS)is developed for the simul-taneous monitoring of NO,NO_2,and NH_3 in the urban area.Three quantum cascade lasers(QCLs)with central frequ...A compact prototype based on mid-infrared wavelength modulation spectroscopy(WMS)is developed for the simul-taneous monitoring of NO,NO_2,and NH_3 in the urban area.Three quantum cascade lasers(QCLs)with central frequencies around 1900.0 cm^(-1),1600.0 cm^(-1),and 1103.4 cm^(-1)are used for NO,NO_2,and NH3detections,respectively,by timedivision multiplex.An open-path multi-pass cell of 60-m optical path length is applied to the instrument for high sensitivity and reducing the response time to less than 1 s.The prototype achieves a sub-ppb detection limit for all the three target gases with an average time of about 100 s.The instrument is installed in the Jiangsu environmental monitoring center to conduct performance tests on ambient air.Continuous 24-hour measurements show good agreement with the results of a reference instrument based on the chemiluminescence technique.展开更多
Nitrogen content is an important parameter for petroleum refining processes. The combined use of mid-infrared attenuated total reflection spectroscopy and multivariate calibration allows accurate determination of nitr...Nitrogen content is an important parameter for petroleum refining processes. The combined use of mid-infrared attenuated total reflection spectroscopy and multivariate calibration allows accurate determination of nitrogen content in petroleum and its products. The calibration models of nitrogen content in crude oils have been established by partial least squares (PLS) method. The results predicted by this method were very close to those determined by standard methods. Compared with standard methods, this method is provided with advantages such as high-speed, simplicity and good-repeat- ability without any needs for pretreatment.展开更多
Cell wall composition in monocotyledonous grasses has been identified as a key area of research for developing better feedstocks for forage and biofuel production.Setaria viridis and its close domesticated relative Se...Cell wall composition in monocotyledonous grasses has been identified as a key area of research for developing better feedstocks for forage and biofuel production.Setaria viridis and its close domesticated relative Setaria italica have been chosen as suitable monocotyledonous models for plants possessing the C_4 pathway of photosynthesis including sorghum,maize,sugarcane,switchgrass and Miscanthus×giganteus.Accurate partial least squares regression(PLSR)models to predict S.italica stem composition have been generated,based upon Fourier transform mid-infrared(FTIR)spectra and calibrated with wet chemistry determinations of ground S.italica stem material measured using a modified version of the US National Renewable Energy Laboratory(NREL)acid hydrolysis protocol.The models facilitated a high-throughput screening analysis for glucan,xylan,Klason lignin and acid soluble lignin(ASL)in a collection of 183 natural S.italica variants and clustered them into classes,some possessing unique chemotypes.The predictive models provide a highly efficient screening tool for large scale breeding programs aimed at identifying lines or mutants possessing unique cell wall chemotypes.Genes encoding key catalytic enzymes of the lignin biosynthesis pathway exhibit a high level of conservation with matching expression profiles,measured by RT-q PCR,among accessions of S.italica,which closely mirror profiles observed in the different developmental regions of an elongating internode of S.viridis by RNASeq.展开更多
BACKGROUND Crohn’s disease(CD)is often misdiagnosed as intestinal tuberculosis(ITB).However,the treatment and prognosis of these two diseases are dramatically different.Therefore,it is important to develop a method t...BACKGROUND Crohn’s disease(CD)is often misdiagnosed as intestinal tuberculosis(ITB).However,the treatment and prognosis of these two diseases are dramatically different.Therefore,it is important to develop a method to identify CD and ITB with high accuracy,specificity,and speed.AIM To develop a method to identify CD and ITB with high accuracy,specificity,and speed.METHODS A total of 72 paraffin wax-embedded tissue sections were pathologically and clinically diagnosed as CD or ITB.Paraffin wax-embedded tissue sections were attached to a metal coating and measured using attenuated total reflectance fourier transform infrared spectroscopy at mid-infrared wavelengths combined with XGBoost for differential diagnosis.RESULTS The results showed that the paraffin wax-embedded specimens of CD and ITB were significantly different in their spectral signals at 1074 cm^(-1) and 1234 cm^(-1) bands,and the differential diagnosis model based on spectral characteristics combined with machine learning showed accuracy,specificity,and sensitivity of 91.84%,92.59%,and 90.90%,respectively,for the differential diagnosis of CD and ITB.CONCLUSION Information on the mid-infrared region can reveal the different histological components of CD and ITB at the molecular level,and spectral analysis combined with machine learning to establish a diagnostic model is expected to become a new method for the differential diagnosis of CD and ITB.展开更多
Arson presents a challenging crime scene for fire investigators worldwide. Key to the investigation of suspected arson cases is the analysis of fire debris for the presence of accelerants or ignitable liquids. This st...Arson presents a challenging crime scene for fire investigators worldwide. Key to the investigation of suspected arson cases is the analysis of fire debris for the presence of accelerants or ignitable liquids. This study has investigated the application and method development of vapor phase mid-Infrared (mid-IR) spectroscopy using a field portable quantum cascade laser (QCL) based system for the detection and identification of accelerant residues such as gasoline, diesel, and ethanol in fire debris. A searchable spectral library of various ignitable fluids and fuel components measured in the vapor phase was constructed that allowed for real-time identification of accelerants present in samples using software developed in-house. Measurement of vapors collected from paper material that had been doused with an accelerant followed by controlled burning and then extinguished with water showed that positive identification could be achieved for gasoline, diesel, and ethanol. This vapor phase mid-IR QCL method is rapid, easy to use, and has the sensitivity and discrimination capability that make it well suited for non-destructive crime scene sample analysis. Sampling and measurement can be performed in minutes with this 7.5 kg instrument. This vibrational spectroscopic method required no time-consuming sample pretreatment or complicated solvent extraction procedure. The results of this initial feasibility study demonstrate that this portable fire debris analyzer would greatly benefit arson investigators performing analysis on-site.展开更多
This paper aims at testing oxygen and benzene contents in gasoline by mid-infrared spectroscopy.The experimental results prove that infrared spectroscopy(IR)is reliable.Compared with gas chromatography(GC)technology,t...This paper aims at testing oxygen and benzene contents in gasoline by mid-infrared spectroscopy.The experimental results prove that infrared spectroscopy(IR)is reliable.Compared with gas chromatography(GC)technology,this paper draws a conclusion that IR has several advantages,including rapid analysis,excellent repeatability and low analysis cost.展开更多
To improve the accuracy in recognizing defects on wood surfaces,a method fusing near infrared spectroscopy(NIR)and machine vision was examined.Larix gmelinii was selected as the raw material,and the experiments focuse...To improve the accuracy in recognizing defects on wood surfaces,a method fusing near infrared spectroscopy(NIR)and machine vision was examined.Larix gmelinii was selected as the raw material,and the experiments focused on the ability of the model to sort defects into four types:live knots,dead knots,pinholes,and cracks.Sample images were taken using an industrial camera,and a morphological algorithm was applied to locate the position of the defects.A portable near infrared spectrometer(900–1800 nm)collected the spectra of these positions.In addition,principal component analysis was utilized on these variables from spectral information and principal component vectors were extracted as the inputs of the model.The results show that a back propagation neural network model exhibited better discrimination accuracy of 92.7%for the training set and 92.0%for the test set.The research reveals that the NIR fusing machine vision is a feasible tool for detecting defects on board surfaces.展开更多
Near infrared spectrometer technology under a wavelength range of 918-1045 nm was used to rapidly detect paddy rice that was stored at 5℃, 15℃ and 25℃. A total of 121 paddy rice samples were collected from artifici...Near infrared spectrometer technology under a wavelength range of 918-1045 nm was used to rapidly detect paddy rice that was stored at 5℃, 15℃ and 25℃. A total of 121 paddy rice samples were collected from artificial infection with moulds to build the calibration models to calculate the total number colony of moulds based on the principal component regression method and multiple linear regression method. The results of statistical analysis indicated that multiple linear regression method was applicable to the detection of the total number colony of moulds. The correlation of calibration data set was 0.943. The correlation of prediction data set was 0.897. Therefore, the result showed that near infrared spectroscopy could be a useful instrumental method for determining the total number colony of moulds in paddy rice. The near infrared spectroscopy methodology could be applied for monitoring mould contamination in postharvest paddy rice during storage and might become a powerful tool for monitoring the safety of the grain.展开更多
Mild cognitive impairment(MCI)is a precursor to Alzheimer’s disease.It is imperative to develop a proper treatment for this neurological disease in the aging society.This observational study investigated the effects ...Mild cognitive impairment(MCI)is a precursor to Alzheimer’s disease.It is imperative to develop a proper treatment for this neurological disease in the aging society.This observational study investigated the effects of acupuncture therapy on MCI patients.Eleven healthy individuals and eleven MCI patients were recruited for this study.Oxy-and deoxy-hemoglobin signals in the prefrontal cortex during working-memory tasks were monitored using functional near-infrared spectroscopy.Before acupuncture treatment,working-memory experiments were conducted for healthy control(HC)and MCI groups(MCI-0),followed by 24 sessions of acupuncture for the MCI group.The acupuncture sessions were initially carried out for 6 weeks(two sessions per week),after which experiments were performed again on the MCI group(MCI-1).This was followed by another set of acupuncture sessions that also lasted for 6 weeks,after which the experiments were repeated on the MCI group(MCI-2).Statistical analyses of the signals and classifications based on activation maps as well as temporal features were performed.The highest classification accuracies obtained using binary connectivity maps were 85.7%HC vs.MCI-0,69.5%HC vs.MCI-1,and 61.69%HC vs.MCI-2.The classification accuracies using the temporal features mean from 5 seconds to 28 seconds and maximum(i.e,max(5:28 seconds))values were 60.6%HC vs.MCI-0,56.9%HC vs.MCI-1,and 56.4%HC vs.MCI-2.The results reveal that there was a change in the temporal characteristics of the hemodynamic response of MCI patients due to acupuncture.This was reflected by a reduction in the classification accuracy after the therapy,indicating that the patients’brain responses improved and became comparable to those of healthy subjects.A similar trend was reflected in the classification using the image feature.These results indicate that acupuncture can be used for the treatment of MCI patients.展开更多
A CO_2 infrared remote sensing system based on the algorithm of weighting function modified differential optical absorption spectroscopy(WFM-DOAS) is developed for measuring CO_2 emissions from pollution sources. The ...A CO_2 infrared remote sensing system based on the algorithm of weighting function modified differential optical absorption spectroscopy(WFM-DOAS) is developed for measuring CO_2 emissions from pollution sources. The system is composed of a spectrometer with band from 900 nm to 1700 nm, a telescope with a field of view of 1.12?, a silica optical fiber, an automatic position adjuster, and the data acquisition and processing module. The performance is discussed,including the electronic noise of the charge-coupled device(CCD), the spectral shift, and detection limits. The resolution of the spectrometer is 0.4 nm, the detection limit is 8.5 × 10^(20)molecules·cm^(-2), and the relative retrieval error is < 1.5%.On May 26, 2018, a field experiment was performed to measure CO_2 emissions from the Feng-tai power plant, and a twodimensional distribution of CO_2 from the plume was obtained. The retrieved differential slant column densities(dSCDs)of CO_2 are around 2 × 10^(21) molecules·cm^(-2) in the unpolluted areas, 5.5 × 10^(21)molecules·cm^(-2) in the plume locations most strongly affected by local CO_2 emissions, and the fitting error is less than 2 × 10^(20)molecules·cm^(-2), which proves that the infrared remote sensing system has the characteristics of fast response and high precision, suitable for measuring CO_2 emission from the sources.展开更多
The prickly pear fruit helps in combating viral based infections.It is used to treat diabetes and declared to possess hypoglycemic effects.There is also record of the usage of the fruit in the olden days as a remedy f...The prickly pear fruit helps in combating viral based infections.It is used to treat diabetes and declared to possess hypoglycemic effects.There is also record of the usage of the fruit in the olden days as a remedy for diabetes,lipid disorders,inflammation,ulcers,and pharmacologic side effects.The chemical composition and nutritional values of skin,flesh and seed of prickly pear fruit were investigated and discussed on a dry weight situation.The infrared spectra as well as scanning electron microscopy(SEM)techniques were used to identify the functional groups of carbohydrates,amino acids,and protein.The infrared spectral data of all three(skin,flesh,and seeds)species were recorded and assigned to the presence of distinguish peaks that referred to the three different sugars(glucose,fructose and saccharose)and cyclic aliphatic hydrocarbons moieties.On the other hand,the SEM is a powerful tool to investigate the morphological features of the components.SEM assays were examined on the surfaces of skin,flesh and seed branches showing a small particle that tends to form clusters with different shapes compared to each other.The Energy-dispersive X-ray spectroscopy(EDX)is an analytical technique used for the elemental analysis or chemical characterization of a sample.The EDX spectral technique of the skin,flesh and seeds were confirmed the presence of different essential and useful elements such as carbon,oxygen,magnesium,calcium,potassium,sulfur,aluminum,silicon,chloride,and phosphorus.展开更多
Synchrotron sources with high photon flux,small source size,and broad energy range have revolutionized ultrafine characterization of condensed matter.With the addition of the pressure dimension realized by the use of ...Synchrotron sources with high photon flux,small source size,and broad energy range have revolutionized ultrafine characterization of condensed matter.With the addition of the pressure dimension realized by the use of diamond anvil cells,enormous progress has been achieved throughout high-pressure science.This is particularly so for synchrotron-based infrared microspectroscopy(SIRMS)with its very high signal-tonoise ratio,high spatial resolution,and extended measurement conditions.SIRMS has high sensitivity,providing a platform for the investigations of the very small amounts of material that need to be used in high-pressure research.This review summarizes developments in SIRMS,focusing on instrumentation and high-pressure measurements.Applications to measurements of infrared reflectance and absorption are presented,illustrating how SIRMS results play a crucial role in advancing understanding of the crystalline phase transitions,electronic transitions,metallization,lattice dynamics,superconductivity,and novel functional behavior.New insights into spectroscopic properties,together with some cutting edge issues and open problems,are also briefly discussed.展开更多
Sweetpotato starch thermal properties and its noodle quality were analyzed using a rapid predictive method based on near-infrared spectroscopy (NIRS). This method was established based on a total of 93 sweetpotato gen...Sweetpotato starch thermal properties and its noodle quality were analyzed using a rapid predictive method based on near-infrared spectroscopy (NIRS). This method was established based on a total of 93 sweetpotato genotypes with diverse genetic background. Starch samples were scanned by NIRS and analyzed for quality properties by reference methods. Results of statistical modelling indicated that NIRS was reasonably accurate in predicting gelatinization onset temperature (To) (standard error of prediction SEP=2.014 °C, coefficient of determination RSQ=0.85), gelatinization peak temperature (Tp) (SEP=1.371 °C, RSQ=0.89), gelatinization temperature range (Tr) (SEP=2.234 °C, RSQ=0.86), and cooling resistance (CR) (SEP=0.528, RSQ=0.89). Gelatinization completion temperature (Tc), enthalpy of gelatinization (?H), cooling loss (CL) and swelling degree (SWD), were modelled less well with RSQ between 0.63 and 0.84. The present results suggested that the NIRS based method was sufficiently accurate and practical for routine analysis of sweetpotato starch and its noodle quality.展开更多
基金the immense support provided by the National Research Foundation of Korea(NRF)Grant funded by the Korean Government(MSIT)(RS-2023–00210114)the National R&D Program through the National Research Foundation of Korea(NRF)funded by Ministry of Science and ICT(2021M3D1A2051636)。
文摘Hydrogen production by water reduction reactions has received considerable attention because hydrogen is considered a clean-energy carrier,key for a sustainable energy future.Computational methods have been widely used to study the reaction mechanism of the hydrogen evolution reaction(HER),but the calculation results need to be supported by experimental results and direct evidence to confirm the mechanistic insights.In this review,we discuss the fundamental principles of the in situ spectroscopic strategy and a theoretical model for a mechanistic understanding of the HER.In addition,we investigate recent studies by in situ Fourier transform infrared(FTIR),Raman spectroscopy,and X-ray absorption spectroscopy(XAS) and cover new findings that occur at the catalyst-electrolyte interface during HER.These spectroscopic strategies provide practical ways to elucidate catalyst phase,reaction intermediate,catalyst-electrolyte interface,intermediate binding energy,metal valency state,and coordination environment during HER.
文摘Cowpea (Vigna unguiculata L. Walp) is a multi-purpose legume with high quality protein for human consumption and livestock. The objective of this work was to develop near-infrared spectroscopy (NIRS) prediction models to estimate protein content in cowpea. A total of 116 cowpea breeding lines with a wide range of protein contents (19.28 % to 32.04%) were selected to build the model using whole seed and ground seed samples. Partial least-squares discriminant analysis (PLS-DA) regression technique with different pre-treatments (derivatives, standard normal variate, and multiplicative scatter correction) were carried out to develop the protein prediction model. Results showed: 1) spectral plots of both the whole seed and ground seed showed higher spectral scatter at higher wavelengths (>1450 nm), 2) data pre-processing affects prediction accuracy for bot whole seed and ground seed samples, 3) prediction using ground seed samples (0.64 R<sup>2</sup> 0.85) is better than the whole seed (0.33 R<sup>2</sup> 0.78), and 4) the data pre-processing second derivative with standard normal variate has the best prediction (R<sup>2</sup>_whole seed = 0.78, R<sup>2</sup>_ground seed = 0.85). The results will be of interest in cowpea breeding programs aimed at improving total seed protein content.
文摘One of the most pressing concerns for the consumer market is the detection of adulteration in meat products due to their preciousness.The rapid and accurate identification mechanism for lard adulteration in meat products is highly necessary,for developing a mechanism trusted by consumers and that can be used to make a definitive diagnosis.Fourier Transform Infrared Spectroscopy(FTIR)is used in this work to identify lard adulteration in cow,lamb,and chicken samples.A simplified extraction method was implied to obtain the lipids from pure and adulterated meat.Adulterated samples were obtained by mixing lard with chicken,lamb,and beef with different concentrations(10%–50%v/v).Principal component analysis(PCA)and partial least square(PLS)were used to develop a calibration model at 800–3500 cm^(−1).Three-dimension PCA was successfully used by dividing the spectrum in three regions to classify lard meat adulteration in chicken,lamb,and beef samples.The corresponding FTIR peaks for the lard have been observed at 1159.6,1743.4,2853.1,and 2922.5 cm−1,which differentiate chicken,lamb,and beef samples.The wavenumbers offer the highest determination coefficient R2 value of 0.846 and lowest root mean square error of calibration(RMSEC)and root mean square error prediction(RMSEP)with an accuracy of 84.6%.Even the tiniest fat adulteration up to 10%can be reliably discovered using this methodology.
文摘For optimization of production processes and product quality,often knowledge of the factors influencing the process outcome is compulsory.Thus,process analytical technology(PAT)that allows deeper insight into the process and results in a mathematical description of the process behavior as a simple function based on the most important process factors can help to achieve higher production efficiency and quality.The present study aims at characterizing a well-known industrial process,the transesterification reaction of rapeseed oil with methanol to produce fatty acid methyl esters(FAME)for usage as biodiesel in a continuous micro reactor set-up.To this end,a design of experiment approach is applied,where the effects of two process factors,the molar ratio and the total flow rate of the reactants,are investigated.The optimized process target response is the FAME mass fraction in the purified nonpolar phase of the product as a measure of reaction yield.The quantification is performed using attenuated total reflection infrared spectroscopy in combination with partial least squares regression.The data retrieved during the conduction of the DoE experimental plan were used for statistical analysis.A non-linear model indicating a synergistic interaction between the studied factors describes the reactor behavior with a high coefficient of determination(R^(2))of 0.9608.Thus,we applied a PAT approach to generate further insight into this established industrial process.
基金funded by Livestock Improvement Corporation(LIC)the New Zealand Ministry for Primary Industries,through the Sustainable Food&Fibre Futures programme.
文摘Over the last 100 years,significant advances have been made in the characterisation of milk composition for dairy cattle improvement programs.Technological progress has enabled a shift from labour intensive,on-farm collection and processing of samples that assess yield and fat levels in milk,to large-scale processing of samples through centralised laboratories,with the scope extended to include quantification of other traits.Fourier-transform midinfrared(FT-MIR)spectroscopy has had a significant role in the transformation of milk composition phenotyping,with spectral-based predictions of major milk components already being widely used in milk payment and animal evaluation systems globally.Increasingly,there is interest in analysing the individual FT-MIR wavenumbers,and in utilising the FT-MIR data to predict other novel traits of importance to breeding programs.This includes traits related to the nutritional value of milk,the processability of milk into products such as cheese,and traits relevant to animal health and the environment.The ability to successfully incorporate these traits into breeding programs is dependent on the heritability of the FT-MIR predicted traits,and the genetic correlations between the FT-MIR predicted and actual trait values.Linking FT-MIR predicted traits to the underlying mutations responsible for their variation can be difficult because the phenotypic expression of these traits are a function of a diverse range of molecular and biological mechanisms that can obscure their genetic basis.The individual FT-MIR wavenumbers give insights into the chemical composition of milk and provide an additional layer of granularity that may assist with establishing causal links between the genome and observed phenotypes.Additionally,there are other molecular phenotypes such as those related to the metabolome,chromatin accessibility,and RNA editing that could improve our understanding of the underlying biological systems controlling traits of interest.Here we review topics of importance to phenotyping and genetic applications of FT-MIR spectra datasets,and discuss opportunities for consolidating FT-MIR datasets with other genomic and molecular data sources to improve future dairy cattle breeding programs.
基金Project supported by the National Key Scientific Instrument and Equipment Development,China(Grant No.2014YQ060537)the National Key Research and Development Program,China(Grant No.2016YFC0201103)
文摘A compact prototype based on mid-infrared wavelength modulation spectroscopy(WMS)is developed for the simul-taneous monitoring of NO,NO_2,and NH_3 in the urban area.Three quantum cascade lasers(QCLs)with central frequencies around 1900.0 cm^(-1),1600.0 cm^(-1),and 1103.4 cm^(-1)are used for NO,NO_2,and NH3detections,respectively,by timedivision multiplex.An open-path multi-pass cell of 60-m optical path length is applied to the instrument for high sensitivity and reducing the response time to less than 1 s.The prototype achieves a sub-ppb detection limit for all the three target gases with an average time of about 100 s.The instrument is installed in the Jiangsu environmental monitoring center to conduct performance tests on ambient air.Continuous 24-hour measurements show good agreement with the results of a reference instrument based on the chemiluminescence technique.
文摘Nitrogen content is an important parameter for petroleum refining processes. The combined use of mid-infrared attenuated total reflection spectroscopy and multivariate calibration allows accurate determination of nitrogen content in petroleum and its products. The calibration models of nitrogen content in crude oils have been established by partial least squares (PLS) method. The results predicted by this method were very close to those determined by standard methods. Compared with standard methods, this method is provided with advantages such as high-speed, simplicity and good-repeat- ability without any needs for pretreatment.
文摘Cell wall composition in monocotyledonous grasses has been identified as a key area of research for developing better feedstocks for forage and biofuel production.Setaria viridis and its close domesticated relative Setaria italica have been chosen as suitable monocotyledonous models for plants possessing the C_4 pathway of photosynthesis including sorghum,maize,sugarcane,switchgrass and Miscanthus×giganteus.Accurate partial least squares regression(PLSR)models to predict S.italica stem composition have been generated,based upon Fourier transform mid-infrared(FTIR)spectra and calibrated with wet chemistry determinations of ground S.italica stem material measured using a modified version of the US National Renewable Energy Laboratory(NREL)acid hydrolysis protocol.The models facilitated a high-throughput screening analysis for glucan,xylan,Klason lignin and acid soluble lignin(ASL)in a collection of 183 natural S.italica variants and clustered them into classes,some possessing unique chemotypes.The predictive models provide a highly efficient screening tool for large scale breeding programs aimed at identifying lines or mutants possessing unique cell wall chemotypes.Genes encoding key catalytic enzymes of the lignin biosynthesis pathway exhibit a high level of conservation with matching expression profiles,measured by RT-q PCR,among accessions of S.italica,which closely mirror profiles observed in the different developmental regions of an elongating internode of S.viridis by RNASeq.
基金the National Natural Science Foundation of China,No.61975069 and No.62005056Natural Science Foundation of Guangxi Province,No.2021JJB110003+2 种基金Natural Science Foundation of Guangdong Province,No.2018A0303131000Academician Workstation of Guangdong Province,No.2014B090905001Key Project of Scientific and Technological Projects of Guangzhou,No.201604040007 and No.201604020168.
文摘BACKGROUND Crohn’s disease(CD)is often misdiagnosed as intestinal tuberculosis(ITB).However,the treatment and prognosis of these two diseases are dramatically different.Therefore,it is important to develop a method to identify CD and ITB with high accuracy,specificity,and speed.AIM To develop a method to identify CD and ITB with high accuracy,specificity,and speed.METHODS A total of 72 paraffin wax-embedded tissue sections were pathologically and clinically diagnosed as CD or ITB.Paraffin wax-embedded tissue sections were attached to a metal coating and measured using attenuated total reflectance fourier transform infrared spectroscopy at mid-infrared wavelengths combined with XGBoost for differential diagnosis.RESULTS The results showed that the paraffin wax-embedded specimens of CD and ITB were significantly different in their spectral signals at 1074 cm^(-1) and 1234 cm^(-1) bands,and the differential diagnosis model based on spectral characteristics combined with machine learning showed accuracy,specificity,and sensitivity of 91.84%,92.59%,and 90.90%,respectively,for the differential diagnosis of CD and ITB.CONCLUSION Information on the mid-infrared region can reveal the different histological components of CD and ITB at the molecular level,and spectral analysis combined with machine learning to establish a diagnostic model is expected to become a new method for the differential diagnosis of CD and ITB.
文摘Arson presents a challenging crime scene for fire investigators worldwide. Key to the investigation of suspected arson cases is the analysis of fire debris for the presence of accelerants or ignitable liquids. This study has investigated the application and method development of vapor phase mid-Infrared (mid-IR) spectroscopy using a field portable quantum cascade laser (QCL) based system for the detection and identification of accelerant residues such as gasoline, diesel, and ethanol in fire debris. A searchable spectral library of various ignitable fluids and fuel components measured in the vapor phase was constructed that allowed for real-time identification of accelerants present in samples using software developed in-house. Measurement of vapors collected from paper material that had been doused with an accelerant followed by controlled burning and then extinguished with water showed that positive identification could be achieved for gasoline, diesel, and ethanol. This vapor phase mid-IR QCL method is rapid, easy to use, and has the sensitivity and discrimination capability that make it well suited for non-destructive crime scene sample analysis. Sampling and measurement can be performed in minutes with this 7.5 kg instrument. This vibrational spectroscopic method required no time-consuming sample pretreatment or complicated solvent extraction procedure. The results of this initial feasibility study demonstrate that this portable fire debris analyzer would greatly benefit arson investigators performing analysis on-site.
文摘This paper aims at testing oxygen and benzene contents in gasoline by mid-infrared spectroscopy.The experimental results prove that infrared spectroscopy(IR)is reliable.Compared with gas chromatography(GC)technology,this paper draws a conclusion that IR has several advantages,including rapid analysis,excellent repeatability and low analysis cost.
基金supported by the State Administration of Forestry and Grass of the 948 Project of China(Grant No.2015-4-52)the support of the Fundamental Research Funds for the Central Universities(Grant No.2572017DB05)the support of the Natural Science Foundation of Heilongjiang Province(Grant No.C2017005)
文摘To improve the accuracy in recognizing defects on wood surfaces,a method fusing near infrared spectroscopy(NIR)and machine vision was examined.Larix gmelinii was selected as the raw material,and the experiments focused on the ability of the model to sort defects into four types:live knots,dead knots,pinholes,and cracks.Sample images were taken using an industrial camera,and a morphological algorithm was applied to locate the position of the defects.A portable near infrared spectrometer(900–1800 nm)collected the spectra of these positions.In addition,principal component analysis was utilized on these variables from spectral information and principal component vectors were extracted as the inputs of the model.The results show that a back propagation neural network model exhibited better discrimination accuracy of 92.7%for the training set and 92.0%for the test set.The research reveals that the NIR fusing machine vision is a feasible tool for detecting defects on board surfaces.
基金Supported by the National 12th Five-year Plan for Science&Technology Support Fund(2012BAK08B04-02)the Heilongjiang Science and Technology Plan(GC12B404)
文摘Near infrared spectrometer technology under a wavelength range of 918-1045 nm was used to rapidly detect paddy rice that was stored at 5℃, 15℃ and 25℃. A total of 121 paddy rice samples were collected from artificial infection with moulds to build the calibration models to calculate the total number colony of moulds based on the principal component regression method and multiple linear regression method. The results of statistical analysis indicated that multiple linear regression method was applicable to the detection of the total number colony of moulds. The correlation of calibration data set was 0.943. The correlation of prediction data set was 0.897. Therefore, the result showed that near infrared spectroscopy could be a useful instrumental method for determining the total number colony of moulds in paddy rice. The near infrared spectroscopy methodology could be applied for monitoring mould contamination in postharvest paddy rice during storage and might become a powerful tool for monitoring the safety of the grain.
基金supported by National Research Foundation(NRF)of Korea under the auspices of the Ministry of Science and ICT,Republic of Korea(No.NRF-2020R1A2B5B03096000,to KSH).
文摘Mild cognitive impairment(MCI)is a precursor to Alzheimer’s disease.It is imperative to develop a proper treatment for this neurological disease in the aging society.This observational study investigated the effects of acupuncture therapy on MCI patients.Eleven healthy individuals and eleven MCI patients were recruited for this study.Oxy-and deoxy-hemoglobin signals in the prefrontal cortex during working-memory tasks were monitored using functional near-infrared spectroscopy.Before acupuncture treatment,working-memory experiments were conducted for healthy control(HC)and MCI groups(MCI-0),followed by 24 sessions of acupuncture for the MCI group.The acupuncture sessions were initially carried out for 6 weeks(two sessions per week),after which experiments were performed again on the MCI group(MCI-1).This was followed by another set of acupuncture sessions that also lasted for 6 weeks,after which the experiments were repeated on the MCI group(MCI-2).Statistical analyses of the signals and classifications based on activation maps as well as temporal features were performed.The highest classification accuracies obtained using binary connectivity maps were 85.7%HC vs.MCI-0,69.5%HC vs.MCI-1,and 61.69%HC vs.MCI-2.The classification accuracies using the temporal features mean from 5 seconds to 28 seconds and maximum(i.e,max(5:28 seconds))values were 60.6%HC vs.MCI-0,56.9%HC vs.MCI-1,and 56.4%HC vs.MCI-2.The results reveal that there was a change in the temporal characteristics of the hemodynamic response of MCI patients due to acupuncture.This was reflected by a reduction in the classification accuracy after the therapy,indicating that the patients’brain responses improved and became comparable to those of healthy subjects.A similar trend was reflected in the classification using the image feature.These results indicate that acupuncture can be used for the treatment of MCI patients.
基金Project supported by the Key Program of the National Natural Science Foundation of China(Grant No.41530644)
文摘A CO_2 infrared remote sensing system based on the algorithm of weighting function modified differential optical absorption spectroscopy(WFM-DOAS) is developed for measuring CO_2 emissions from pollution sources. The system is composed of a spectrometer with band from 900 nm to 1700 nm, a telescope with a field of view of 1.12?, a silica optical fiber, an automatic position adjuster, and the data acquisition and processing module. The performance is discussed,including the electronic noise of the charge-coupled device(CCD), the spectral shift, and detection limits. The resolution of the spectrometer is 0.4 nm, the detection limit is 8.5 × 10^(20)molecules·cm^(-2), and the relative retrieval error is < 1.5%.On May 26, 2018, a field experiment was performed to measure CO_2 emissions from the Feng-tai power plant, and a twodimensional distribution of CO_2 from the plume was obtained. The retrieved differential slant column densities(dSCDs)of CO_2 are around 2 × 10^(21) molecules·cm^(-2) in the unpolluted areas, 5.5 × 10^(21)molecules·cm^(-2) in the plume locations most strongly affected by local CO_2 emissions, and the fitting error is less than 2 × 10^(20)molecules·cm^(-2), which proves that the infrared remote sensing system has the characteristics of fast response and high precision, suitable for measuring CO_2 emission from the sources.
基金Taif University Researches Supporting Project number(TURSP-2020/01),Taif University,Taif,Saudi Arabia。
文摘The prickly pear fruit helps in combating viral based infections.It is used to treat diabetes and declared to possess hypoglycemic effects.There is also record of the usage of the fruit in the olden days as a remedy for diabetes,lipid disorders,inflammation,ulcers,and pharmacologic side effects.The chemical composition and nutritional values of skin,flesh and seed of prickly pear fruit were investigated and discussed on a dry weight situation.The infrared spectra as well as scanning electron microscopy(SEM)techniques were used to identify the functional groups of carbohydrates,amino acids,and protein.The infrared spectral data of all three(skin,flesh,and seeds)species were recorded and assigned to the presence of distinguish peaks that referred to the three different sugars(glucose,fructose and saccharose)and cyclic aliphatic hydrocarbons moieties.On the other hand,the SEM is a powerful tool to investigate the morphological features of the components.SEM assays were examined on the surfaces of skin,flesh and seed branches showing a small particle that tends to form clusters with different shapes compared to each other.The Energy-dispersive X-ray spectroscopy(EDX)is an analytical technique used for the elemental analysis or chemical characterization of a sample.The EDX spectral technique of the skin,flesh and seeds were confirmed the presence of different essential and useful elements such as carbon,oxygen,magnesium,calcium,potassium,sulfur,aluminum,silicon,chloride,and phosphorus.
基金This work was supported by the NSAF(China)under Grant Nos.U1930401,U2032129,and U2130116.
文摘Synchrotron sources with high photon flux,small source size,and broad energy range have revolutionized ultrafine characterization of condensed matter.With the addition of the pressure dimension realized by the use of diamond anvil cells,enormous progress has been achieved throughout high-pressure science.This is particularly so for synchrotron-based infrared microspectroscopy(SIRMS)with its very high signal-tonoise ratio,high spatial resolution,and extended measurement conditions.SIRMS has high sensitivity,providing a platform for the investigations of the very small amounts of material that need to be used in high-pressure research.This review summarizes developments in SIRMS,focusing on instrumentation and high-pressure measurements.Applications to measurements of infrared reflectance and absorption are presented,illustrating how SIRMS results play a crucial role in advancing understanding of the crystalline phase transitions,electronic transitions,metallization,lattice dynamics,superconductivity,and novel functional behavior.New insights into spectroscopic properties,together with some cutting edge issues and open problems,are also briefly discussed.
基金Project supported by the Hi-Tech Research and Development Pro-gram (863) of China (No. 2004AA241180), and the Scientific Re-search Foundation for the Returned Overseas Chinese Scholars of State Education Ministry, and the Science and Technology Depart-ment of Zhejiang Province, China
文摘Sweetpotato starch thermal properties and its noodle quality were analyzed using a rapid predictive method based on near-infrared spectroscopy (NIRS). This method was established based on a total of 93 sweetpotato genotypes with diverse genetic background. Starch samples were scanned by NIRS and analyzed for quality properties by reference methods. Results of statistical modelling indicated that NIRS was reasonably accurate in predicting gelatinization onset temperature (To) (standard error of prediction SEP=2.014 °C, coefficient of determination RSQ=0.85), gelatinization peak temperature (Tp) (SEP=1.371 °C, RSQ=0.89), gelatinization temperature range (Tr) (SEP=2.234 °C, RSQ=0.86), and cooling resistance (CR) (SEP=0.528, RSQ=0.89). Gelatinization completion temperature (Tc), enthalpy of gelatinization (?H), cooling loss (CL) and swelling degree (SWD), were modelled less well with RSQ between 0.63 and 0.84. The present results suggested that the NIRS based method was sufficiently accurate and practical for routine analysis of sweetpotato starch and its noodle quality.
