Detection of Broad Bean Diseases by Fourier Transform Infrared Spectroscopy Combined with Curve Fitting

Fourier transform infrared （FTIR） spectroscopy was used to study diseased leaves in broad bean. Results showed that the infrared spectra of different broad bean diseased leaves were similar, which were mainly made up of the vibrational absorption bands of protein,lipid and polysaccharide.There were minor differences in-cluding the spectral peak position, peak shape and the absorption intensity in the range of 1 800-1 300 cm-1. There were obvious differences among their second derivative spectra in the range of 1 800-1 300 cm-1. After the procedure of the Fourier self-deconvolution and curve fitting of health bean leaves and broad bean diseased leaves in the range of 1 700-1 500 cm-1, three sub-peaks were obtained at 1 550 cm-1 （protein amide Ⅱ band）, 1 605 cm-1 （lignin） and 1 650 cm-1 （protein amide I band）.The ratios of relative areas of the bands of amide Ⅱ, lignin, and amide I were 38.86%, 28.68% and 32.47% in the spectra of healthy leaves, respec-tively. It was distinguished from the diseased leaves （chocolate spot leaf： 15.42%, 42.98% and 41.61%, ring spot leaf：32.39%, 35.63% and 31.98%, rust leaf： 13.97%, 46.40% and 39.65%, yel owing leaf curl disease leaf： 24.01%,36.55% and 39.44%）. For sub-peak area ratios （A1 563/A1 605, A1 650/A1 605 and A1 563/A1 654）, those of four kinds of diseased leaves were smal er than that of healthy leaves, and there were also differences among four kinds of diseased leaves. The results proved that FTIR combining with curve fitting might be a potential y useful tool for detecting different kinds of broad bean diseases.

Supercritical water syntheses of transition metal-doped CeO_2 nano-catalysts for selective catalytic reduction of NO by CO:An in situ diffuse reflectance Fourier transform infrared spectroscopy study

In the present study,we synthesized CeO2 catalysts doped with various transition metals(M=Co,Fe,or Cu)using a supercritical water hydrothermal route,which led to the incorporation of the metal ions in the CeO2 lattice,forming solid solutions.The catalysts were then used for the selective catalytic reduction(SCR)of NO by CO.The Cu‐doped catalyst exhibited the highest SCR activity;it had a T50(i.e.,50%NO conversion)of only 83°C and a T90(i.e.,90%NO conversion)of 126°C.Such an activity was also higher than in many state‐of‐the‐art catalysts.In situ diffuse reflectance Fourier transform infrared spectroscopy suggested that the MOx‐CeO2 catalysts(M=Co and Fe)mainly followed an Eley‐Rideal reaction mechanism for CO‐SCR.In contrast,a Langmuir‐Hinshelwood SCR reaction mechanism occurred in CuO‐CeO2 owing to the presence of Cu+species,which ensured effective adsorption of CO.This explains why CuO‐CeO2 exhibited the highest activity with regard to the SCR of NO by CO.

Infrared Spectroscopy-Based Chemometric Analysis for Lard Differentiation in Meat Samples

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.

Mathematic Models for Analysis of Quality Components in Sugarcane Juice with Fourier Transform Near Infrared Spectroscopy

With the technique of Fourier transform near infrared (FT-NIR) spectroscopy, the calibration models for quantitative analysis of sucrose and polarization in sugarcane juice were developed by using transmission mode and calibrating with partial least square (PLS) algorithm. The determination coefficients (R2) of the predicted models for sucrose and polarization in juice were 0. 9980 and 0. 9979 respectively; the root mean square errors of cross validation (RMSECV) were 0. 143 and 0. 155% for sucrose and polarization in juice respectively. The predictive errors measured by FT-NIR were close to those by routine laboratory methods. The results demonstrated that the FT-NIR methods had high accuracy and they were able to replace the routine laboratory analysis. It was also demonstrated that as a rapid and accurate measurement, the FT-NIR technique had potential applications in quality control of mill sugarcane, establishment of payment system based on sugarcane quality, and selection of clones in sugarcane breeding.

GP Algorithm-Based Fourier Transform Infrared Spectrum Trend Term Removal Model

Trend term removal is a key step in Fourier transform infrared spectroscopy(FTIR)data pre-processing.The most commonly used least squares(LS)method,although satisfying the real-time requirement,has many problems such as highly correlated initial values of the expression parameters,the need to pre-estimate the trend term shape,and poor fitting accuracy at low signal-to-noise ratios.In order to achieve real-time and robust trend term removal,a new trend term removal method using genetic programming(GP)in symbolic regression is constructed in this paper,and the FTIR simulation interference results and experimental measurement data for common volatile organic compounds(VOCs)gases are analyzed.The results show that the genetic programming algorithm can both reduce the initial value requirement and greatly improve the trend term accuracy by 20%-30% in three evaluation indicators,which is suitable for gas FTIR detection in complex scenarios.

In vivo and in situ detection of colorectal cancer using Fourier transform infrared spectroscopy

AIM: Real-time and rapid Identification of the malignant tissue can be performed during or before surgical operation. Here we aimed to detect in vivo and in situ colorectal cancer by using Fourier transform infrared (FTIR) spectroscopy and fiber-optic technology. METHODS: A total of five patients with large intestine cancer were detected in vivo and in situ. Of them, three cases of colon cancer and one case of cecum cancer were detected intraoperatively and in vivo by using a FTIR spectrometer during surgical operation, and one case of rectum cancer was explored non-invasively and in vivo before the surgical operation. Normal and malignant colorectal tissues were detected in vivo and in situ using FTIR spectroscopy on the basis of fundamental studies. RESULTS: There were significant differences between FTIR spectra of normal and malignant colorectal tissues detected in vivo and in situ. Experimental results revealed that the spectral characteristics of normal and malignant tissues found in vivo and in situ were similar to those obtained from in vitro measurement in our previous fundamental research. CONCLUSION: FTIR fiber-optic attenuated total reflectance (ATR) spectroscopy can identify in situ and in vivo colorectal cancer. FTIR spectroscopie method with fiber optics is a non-invasive, rapid, accurate and in vivo cancer detection technique in clinical diagnosis.

A simple,sensitive and non-destructive technique for characterizing bovine dental enamel erosion:attenuated total reflection Fourier transform infrared spectroscopy

Although many techniques are available to assess enamel erosion in vitro, a simple, non-destructive method with sufficient sensitivity for quantifying dental erosion is required. This study characterized the bovine dental enamel erosion induced by various acidic beverages in vitro using attenuated total reflection Fourier transform infrared （ATR-FTIR） spectroscopy. Deionized water （control） and 10 acidic beverages were selected to study erosion, and the pH and neutralizable acidity were measured. Bovine anterior teeth （110） were polished with up to 1 200-grit silicon carbide paper to produce flat enamel surfaces, which were then immersed in 20 mL of the beverages for 30 min at 37 ℃. The degree of erosion was evaluated using ATR-FTIR spectroscopy and Vickers＇ microhardness measurements. The spectra obtained were interpreted in two ways that focused on the ~1, ~3 phosphate contour： the ratio of the height amplitude of ~3 P04 to that of/11 P04 （Method 1） and the shift of the v3 P04 peak to a higher wavenumber （Method 2）. The percentage changes in microhardness after the erosion treatments were primarily affected by the pH of the immersion media. Regression analyses revealed highly significant correlations between the surface hardness change and the degree of erosion, as detected by ATR-FTIR spectroscopy （P〈0.001）. Method 1 was the most sensitive to these changes, followed by surface hardness change measurements and Method 2. This study suggests that ATR- FTIR spectroscopy is potentially advantageous over the microhardness test as a simple, non-destructive, sensitive technique for the quantification of enamel erosion.

Fourier transform infrared spectroscopy analysis of the active components in serum of rats treated with Zuogui Pill

Objective:To investigate the active components Zuogui Pill,a typical recipe for nourishing kidney essence in the traditional Chinese medicine.Methods:Adult male Sprague Dawley rats were treated with the traditional Chinese herbal medicine Zuogui Pill and the active components found in the serum of the animals were analyzed by Fourier transform infrared(FTIR)spectroscopy.FTIR spectra of serum samples of treated and untreated rats were analyzed and the A2960/A2931 and A1540/A1080 ratios were calculated.Results:A2960/A2931 ratios of the serum samples collected following the administration of Zuogui Pill were significantly higher than those of the normal serum samples.FTIR data were then fitted using a Gaussian equation for wave numbers in the range of 1140e1000 cm
1.ARNA/ADNA ratios in the serum of rats treated with Zuogui Pill were higher than those found in normal rat serum.Conclusion:FTIR spectroscopy could be used as an analytical tool to detect the activecomponents in serum of animals treated with Zuogui Pill.

In situ Fourier Transform Infrared Spectroscopy Diagnostic for Characterization and Performance Test of Catalysts

The present work establishes a systematic approach based on the application of in-situ Fourier transform infrared spectroscopy （FTIR） for the investigation of the crystal structure, thermal stability, redox behavior （temperature-programmed reduction/temperatureprogrammed re-oxidation） as well as the catalytic properties of Co3O4 thin films. The syntheses of Co3O4 were achieved by chemical vapor deposition in the temperature range of 400-500℃. The structure analysis of the as-prepared material revealed the presence of two prominent IR bands peaking at 544 cm-1 （υ1） and 650 cm-1 （υ2） respectively, which originate from the stretching vibrations of the Co-O bond, characteristic of the Co3O4 spinel. The lattice stability limit of Co3O4 was estimated to be above 650℃. The redox properties of the spinel structure were determined by integrating the area under the emission bands υ1 and υ2 as a function of the temperature. Moreover, Co3O4 has been successfully tested as a catalyst towards complete oxidation of dimethyl ether below 340 ℃. The exhaust gas analysis during the catalytic process by in situ absorption FTIR revealed that only CO2 and H2O were detected as the final products in the catalytic reaction. The redox behavior suggests that the oxidation of dimethyl ether over Co3O4 follows a Mars-van Krevelen type mechanism. The comprehensive application of in situ FTIR provides a novel diagnostic tool in characterization and performance test of catalysts.

Identification of Plant-Pathogenic Fungi Using Fourier Transform Infrared Spectroscopy Combined with Chemometric Analyses

Identification of plant-pathogenic fungi is time-consuming due to cultivation and microscopic examination and can be influenced by the interpretation of the micro-morphological characters observed.The present investigation aimed to create a simple but sophisticated method for the identification of plant-pathogenic fungi by Fourier transform infrared(FTIR)spectroscopy.In this study,FTIR-attenuated total reflectance(ATR)spectroscopy was used in combination with chemometric analysis for identification of important pathogenic fungi of horticultural plants.Mixtures of mycelia and spores from 27fungal strains belonging to nine different families were collected from liquid PD or solid PDA media cultures and subjected to FTIR-ATR spectroscopy measurements.The FTIR-ATR spectra ranging from 4 000to 400cm-1 were obtained.To classify the FTIRATR spectra,cluster analysis was compared with canonical vitiate analysis(CVA)in the spectral regions of3 050~2 800and 1 800~900cm-1.Results showed that the identification accuracies achieved 97.53%and99.18%for the cluster analysis and CVA analysis,respectively,demonstrating the high potential of this technique for fungal strain identification.

Fourier transform infrared spectroscopy of gallbladder carcinoma cell line

BACKGROUND: Fourier transform infrared (FT-IR) spectroscopy is a physical method applied to the study of cellular changes at the molecular level in various normal and diseased human tissues, including cancer. This study was undertaken to establish a cellular basis for the diagnosis of carcinoma tissue, using FT-IR spectroscopy to study a carcinoma cell line and investigating the specific spectral features of the cell line. METHODS: The FT-IR spectra of cultured gallbladder carcinoma cells (GBC-SD) smeared on a BaF(2) window were measured with a Nicolet Magna750-II FT-IR spectrometer. A comparative study was subsequently carried out between the spectra of cultured gallbladder carcinoma cells and those of corresponding carcinoma tissue. RESULTS: Several infrared spectral features were obtained, and the results suggest that the spectral features of the carcinoma cell line reflect those of carcinoma tissue, though the latter are more complex, probably due to the intrinsic complexity of the tissue. CONCLUSION: The diagnosis of carcinoma tissue by FTIR spectroscopy has a sufficient cellular basis.

Identification of Eight Carnation Cultivars by Fourier Transform Infrared(FTIR) Spectroscopy

In order to distinguish eight carnation cultivars, 40 samples were analyzed by Fourier transform infrared （FI＇IR） spectroscopy combined with principal component analysis （PCA） and hierarchical cluster analysis （HCA）. According to the results, infrared spectra of eight carnation cuhivars were similar, but signifi- cant differences were observed in wave numbers and absorption peak intensities in the range of 1 800 -700cm-1. The second order derivative spectra in the range of 1 800 -700 cm -l were selected to perform principal component analysis （PCA） and hierarchical cluster analysis （HCA）. The cumulative contribution rate of the first three principal components reached 96.2%. The classification accuracy rate of PCA and HCA was 95% and 100%, respectively. The results demonstrated that Fourier transform infrared （FTIR） spectroscopy combined with principal component analysis （PCA） and hierarchical cluster analysis （HCA） could be used for identification of different carnation cultivars.

Fourier Transform Infrared Spectral Difference of Leaf Tips in Rice Related to Nitrogen Fertilizer Rates

Fourier transform infrared spectroscopy (FTIR) was used to detect the spectral difference among leaf tips from rice ( Oryza sativa L.) plants with different nitrogen fertilizer rates. The proposed spectral index, ( A 3400 - A 1653 )/( A 3400 + A 1653 ) ( A denotes absorption value at certain frequency (cm -1 )), was found to decline with the increase of nitrogen fertilizer rates and the results suggested that FTIR may be useful to diagnose nitrogen status in crops.

Determination of creatinine level in patient blood samples by Fourier NIR spectroscopy and multivariate analysis in comparison with biochemical assay

In this paper,in vivo spectra from 23 patients'blood samples with various Creatinine(Cr)concentration levels ranging from 0.96 to 12.5 mg/dL were measured using Fourier transform near-infrared spectrometer(FT-NIRS)and spectrum quantitative analysis method.Since Cr undergoes passive filtration,it serves as a key biomarker of kidneys function via the estimation of glomerular filtration rate.Thus,increased blood Cr concentration reflects impaired renal func-tion.After spectra pre processing and outlier exclusion,a spectral model was developed based on partial least squares regression(PLSR)method,wherein Cr concentrations correlated with filtered NIR spectra across several peaks,where Cr is know n to absorb NIR light.Several statistical metrics were applied to estimate the model efficiency during data analysis.Comparison of spectra-derived concentrations to reference Cr measurements by the current gold-standard Jaffe's method held in hospital lab revealed a Cr prediction accuracy of 1.64 mg/dL with good corre-lation of R=0.9.Bland-Altman plots were used to compare between our calculations and ref-erence lab values and reveal minimal bias between the two.The finding presented the potential of FT-NIRS coupled with PLSR technique for Cr determination.

Fourier Transform Infrared Spectroscopic Study of Sodium Phosphate Solids and Solutions

Solids and solutions of sodium phosphates with various chain lengths have been studied by using the techniques of diffuse reflectance infrared Fourier transform (DRIFT) spectroscopy and attenuated total reflection-Fourier transform infrared (ATR-ETIR) spectroscopy, respectively. A systematic study of the infrared spectra of the solid sodium phosphates has been conducted on the basis of the information available it? the literatures to establish the assignments of the infrared vibrations of the different groups in the phosphate molecules. The infrared spectra of the solutions of sodium phosphates have been analyzed according to the infrared study on the relevant solids, in conjunction with the study of the phosphate species distribution in solution on the basis of the acid-base reaction equilibria. The results obtained have revealed the correlations between the infrared absorption spectra and the structure of the different P-O groups in different kinds of phosphates and are useful in the analysis of phosphate solids and solutions widely used in the various operations of mineral processing.

Fourier transform infrared spectral features of plant biomass components during cotton organ development and their biological implications

Background:The majority of attenuated total reflection Fourier transform infrared(ATR FT-IR)investigations of cotton are focused on the fiber tissue for biological mechanisms and understanding of fiber development and maturity,but rarely on other cotton biomass comp on ents.This work examined in detail the ATR FT-IR spectral features of various cott on tissues/organs at reproductive and maturation stages,an a lyzed and discussed their biological implications.Results:The ATR FT-IR spectra of these tissues/organs were an a lyzed and compared with the focus on the lower wavenumber fingerprinting range.Six outstanding FT-IR bands at 1730,1620,1525,1235,1050 and 895 cm^(-1) represented the major C=O stretching,protein Amide I,Amide II,the O-H/N-H deformation,the total C-O-C stretching and the β-glycosidic linkage in celluloses,respectively,and impacted differently between these organs with the two growth stages.Furthermore,the band intensity at 1620,1525,1235,and 1050 cm^(-1) were exclusively and significantly correlated to the levels of protein(Amide I bond),protein(Amide II bond),cellulose,and hemicellulose,respectively,whereas the band at 1730 cm^(-1) was negatively correlated with ash content.Conclusions:The resulting observations indicated the capability of ATR FT-IR spectroscopy for monitoring changes,transportation,and accumulation of the major chemical components in these tissues over the cotton growth period.In other words,this spectral technology could be an effective tool for physiological,biochemical,and morphological research related to cotton biology and development.

Thermal,infrared spectroscopy and molecular modeling characterization of bone:An insight in the apatite-collagen type I interaction

An insight into the interaction of collagen type I with apatite in bone tissue was performed by using differential scanning calorimetry, Fourier transform infrared spectroscopy, and molecular modeling. Scanning electron microscopy shows that bone organic content incinerate gradually through the different temperatures studied. We suggest that the amide regions of the type I collagen molecule (mainly C=O groups of the peptide bonds) will be important in the control of the interactions with the apatite from bone. The amide I infrared bands of the collagen type I change when interacting to apatite, what might confirm our assumption. Bone tissue results in a loss of thermal stability compared to the collagen studied apart, as a consequence of the degradation and further combustion of the collagen in contact with the apatite microcrystals in bone. The thermal behavior of bone is very distinctive. Its main typical combustion temperature is at 360°C with a shoulder at 550°C compared to the thermal behavior of collagen, with the mean combustion peak at ca. 500°C. Our studies with molecular mechanics (MM+ force field) showed different interaction energies of the collagen-like molecule and different models of the apatite crystal planes. We used models of the apatite (100) and (001) planes;additional two planes (001) were explored with phosphate-rich and calcium-rich faces;an energetic preference was found in the latter case. We preliminary conclude that the peptide bond of collagen type I is modified when the molecule interacts with the apatite, producing a decrease in the main peak from ca. 500°C in collagen, up to 350°C in bone. The combustion might be related to collagen type I, as the ΔH energies present only small variations between mineralized and non-mineralized samples. The data obtained here give a molecular perspective into the structural properties of bone and the change in collagen properties caused by the interaction with the apatite. Our study can be useful to understand the biological synthesis of minerals as well as the organic-inorganic interaction and the synthesis of apatite implant materials.

Identification of Lubricating Oil Additives Using XGBoost and Ant Colony Optimization Algorithms

To address the problem of identifying multiple types of additives in lubricating oil,a method based on midinfrared spectral band selection using the eXtreme Gradient Boosting(XGBoost)algorithm combined with the ant colony optimization(ACO)algorithm is proposed.The XGBoost algorithm was used to train and test three additives,T534(alkyl diphenylamine),T308(isooctyl acid thiophospholipid octadecylamine),and T306(trimethylphenol phosphate),separately,in order to screen for the optimal combination of spectral bands for each additive.The ACO algorithm was used to optimize the parameters of the XGBoost algorithm to improve the identification accuracy.During this process,the support vector machine(SVM)and hybrid bat algorithms(HBA)were included as a comparison,generating four models:ACO-XGBoost,ACO-SVM,HBA-XGboost,and HBA-SVM.The results showed that all four models could identify the three additives efficiently,with the ACO-XGBoost model achieving 100%recognition of all three additives.In addition,the generalizability of the ACO-XGBoost model was further demonstrated by predicting a lubricating oil containing the three additives prepared in our laboratory and a collected sample of commercial oil currently in use。

Infrared Spectroscopic Study of Fistular Onion (Allium fistulosum) and Garlic (Allium sativum) Rust Leaves

[ Objective] Fourier transform infrared spectroscopy was used to study fistular onion （Alliumfistulosum） and garlic （Allium sativum） rust leaves, so as to explore the application potential of mid-infrared spectroscopy in the diagnosis of crop disease. [ Method] The normal green leaves and rust leaves of fistular onion and garlic were tested using fourier transform infrared spectroscopy, and their spectral differences were analyzed. [ Result] The infrared spectra of green leaves of fistular onion and garlic are mainly composed of the vibrational bands of polysaccharides, protein and ester. Normal and rust leaves exhibited differences in the fin- gerprint interval of 1 800 -900 cm-1 , in which the band at 1 640 cm-1 in the spectrum of flstular onion rust leaf became stronger, and the band at 1 103 cm-1 was not obvious compared with the spectrum of normal leaf. The absorbance ratios A1640/A1063, A1640/A1736, A1640/A2924, and A1063/A2924 of onion rust leaf were larger than the corresponding ratios A1638/A1 059, A1738/A1 38, A2921/A1638, and A2 92l/A1059 in the spectrum of normal leaf. The band of polysaccharides at 1 056 cm-1 in the spectrmn of garlic normal leaf was the strongest in fingerprint area, while the band at 1 634 cm-1 in the spectrum of garlic rust leaf was the strongest in that are- a. The absorbance ratios A1634/A1069 , A1634/A1099 , A1409/A2923 , and A1634/A737 of garlic rust leaf were larger than the corresponding ratios A1627/A1056 , A1623/A1104 , A1411/A2920 and A1627/A1740 of normal leaves. While the ratios A1634/A2923, A1059/A2923, and A1737/A2923 of garlic rust leaf were less than the corresponding values of A1627/A2920, A1056/A2920, and A1 740/A2920 of normal leaf. [ Conclusion] Rust leaf and normal leaf could be distinguished according to the differences in infrared spectra, and infrared spectroscopy could be developed as the detection method for crop diseases.

Cluster Analysis for IR and NIR Spectroscopy: Current Practices to Future Perspectives

Supervised machine learning techniques have become well established in the study of spectroscopy data.However,the unsupervised learning technique of cluster analysis hasn’t reached the same level maturity in chemometric analysis.This paper surveys recent studies which apply cluster analysis to NIR and IR spectroscopy data.In addition,we summarize the current practices in cluster analysis of spectroscopy and contrast these with cluster analysis literature from the machine learning and pattern recognition domain.This includes practices in data pre-processing,feature extraction,clustering distance metrics,clustering algorithms and validation techniques.Special consideration is given to the specific characteristics of IR and NIR spectroscopy data which typically includes high dimensionality and relatively low sample size.The findings highlighted a lack of quantitative analysis and evaluation in current practices for cluster analysis of IR and NIR spectroscopy data.With this in mind,we propose an analysis model or workflow with techniques specifically suited for cluster analysis of IR and NIR spectroscopy data along with a pragmatic application strategy.