Waveband Selection with Equivalent Prediction Performance for FTIR/ATR Spectroscopic Analysis of COD in Sugar Refinery Waste Water

The level of chemical oxygen demand(COD)is an important index to evaluate whether sewage meets the discharge requirements,so corresponding tests should be carried out before discharge.Fourier transform infrared spectroscopy(FTIR)and attenuated total reflectance(ATR)can detect COD in sewage effectively,which has advantages over conventional chemical analysis methods.And the selection of characteristic bands was one of the key links in the application of FTIR/ATR spectroscopy.In this work,based on the moving window partial least-squares(MWPLS)regression to select a characteristic wavelength,a method of equivalent wavelength selection was proposed combining with paired t-test equivalent concept.The results showed that the prediction effect of the selected wavelength was very close to that of the MWPLS method,while the number of wavelength points was much smaller.SEPAve,RP,Ave,SEPStd,and RP,Std which characterized the modeling effect were 26.3 mg L^-1,0.969,3.49 mg L^-1,and 0.006,respectively.The validation effect V-SEP and V-RP were 28.64 mg L^-1 and 0.960,respectively.The selected waveband was between 1809 cm^-1 and 1568 cm^-1.The method was of more reference value for the design of FTIR/ATR spectral instrument for COD detection.

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.

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.

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.

Spectroscopic Analysis of Organophosphorus Pesticides Using Colorimetric Reactions

The UV-Vis and infrared(IR)absorption spectra of organophosphorus(OP)pesticides have been studied.A correlation in spectra was developed to optimize the OP pesticides in the environments.The spectroscopic(UV-Vis and IR)spectrum of OP pesticides like methyl parathion,malathion and parathion has been interpreted in detail.A complete calculation of the normal frequencies and absolute intensities of UV-Vis and IR absorption bands are interpreted with the help of corresponding experimental data.In the colorimetric reactions,the bands appear at 2 077,1 637,1 455,1 015,655cm^(-1) for malathion;2 081,1 639,1 316,1 015,794,683cm^(-1) for parathion;2 078,1 632,1 032,794cm^(-1) for methyl parathion were used for quantitative or qualitative analysis.All these IR spectra were acquired by averaging 100 scans at a resolution of 4cm^(-1).It is determined experimentally in the region 200~450nm for UV-Vis absorption bands and in the region 400~4 000cm^(-1) for IR absorption bands.It is concluded that the mainly optically active groups(P—OH, C=O,P=O, C—O—C,P—O—C, P=S, —OH)present in pesticides which are responsible in change in significant data for quantitative and qualitative analysis.The various optical properties like wavelength,band energy,wave number,and frequency,also are calculated.

莴苣霜霉病的傅里叶变换红外光谱分析

利用傅里叶变换红外光谱(Fourier transform infrared spectroscopy,FTIR)技术测定了成株期莴苣(Lactuca sativa L.var.angustana Irish)正常植株和霜霉病植株的叶片、食用茎、主根和须根4个部位的红外光谱。结果表明,两种植株叶片和食用茎中的主要成分均为蛋白质、多糖和脂类物质,须根中的主要物质成分为纤维素和木质素,正常植株主根中的主要成分是纤维素、木质素和脂类物质,霜霉病主根中的主要成分是纤维素、木质素和蛋白质;与正常植株相比,霜霉病植株叶片中蛋白质和多糖的组成或结构发生了变化,且脂类和多糖类物质相对含量有所增加,食用茎中蛋白质和脂类物质的相对含量均低于正常植株,而多糖类物质相对含量则高于正常植株,主根和须根中纤维素和木质素的相对含量均低于正常植株,但主根中木质素与纤维素的相对含量的则高于正常植株。FTIR可以区分霜霉病对莴苣植株不同部位的影响,有望为莴苣霜霉病的研究提供光谱信息。

Chemical Investigation of the NO_x Detection Mechanisms by Semiconductor Metal Oxide Nanoparticles

This work reports an FTIR study of the NO_x adsorption/desorption cycles on tin oxide nanosized particles under the operating conditions of real sensors (150℃,in presence of O_2).The chemical reactions are monitored in situ and correlated with the variations of the SnO_2 electrical conductivity.On the basis of the FTIR spectra,two contributing mechanisms for the NO_x detection are suggested.The first one presents the formation of bridged nitrate groups bound to the SnO_2 surface via oxygen vacancies acting as electron donor sites.The second mechanism also involves surface oxygen vacancies in the coordination of NO_x,but this time the formation of NO_x anionic species is considered.Both mechanisms lead to the decrease of the electrical conductivity under NO_x adsorption.However,the bridged nitrate groups are not reversible under gas desorption and thus irreversibly contaminate the surface after the first NO_x adsorption.On the contrary,the nitrosyl anionic species are reversible and,from the second NO_x adsorption/desorption cycle,ensure the reproducibility of the sensor response.

Fabrication and Characterization on Physico-Mechanical and Structural Properties of Sawdust Reinforced Acrylonitrile Butadiene Styrene (ABS) Composites

The sawdust reinforced Acrylonitrile Butadiene Styrene (ABS) composites were prepared by using hot press molding machine for five different wt% (0%, 5%, 10%, 15% and 20%) at 180°C temperature and 50 KN load. Sawdust was collected from local saw mill of Savar, Dhaka, Bangladesh and ABS polymer was collected from local market of Dhaka, Bangladesh. In this study, different properties of composites like physical (bulk density and water absorption), mechanical (tensile properties and hardness) and structural (Fourier Transform Infrared Spectroscopy) properties were studied. The bulk density of composites was not altered consistently and it gave greater value for 5% and 20% composites. The water absorption enhanced for all composites with the accumulation of fiber content and soaking time. The reduction of tensile strength and Leeb’s rebound hardness of the composites were observed with the increase of the fiber content in all compositions. Maximum (%) of elongation was found for 5% composite, and then it gradually decreased;however, elastic modulus increased with the increased of fiber content in composites. Fourier Transform Infrared (FTIR) spectroscopy study was done for structural characterization. It was found that there was a new bond (C≡C) stretching formed for 20% composite;moreover, C-H rocking for 0% composite was broken for all other composites after the addition of sawdust in ABS polymer matrix.

In situ Raman,FTIR,and XRD spectroscopic studies in fuel cells and rechargeable batteries

As state-of-the-art electrochemical energy conversion and storage(EECS)techniques,fuel cells and rechargeable batteries have achieved great success in the past decades.However,modern societies’ever-growing demand in energy calls for EECS devices with high efficiency and enhanced performance,which mainly rely on the rational design of catalysts,electrode materials,and electrode/electrolyte interfaces in EESC,based on in-deep and comprehensive mechanistic understanding of the relevant electrochemical redox reactions.Such an understanding can be realized by monitoring the dynamic redox reaction processes under realistic operation conditions using in situ techniques,such as in situ Raman,Fourier transform infrared(FTIR),and X-ray diffraction(XRD)spectroscopy.These techniques can provide characteristic spectroscopic information of molecules and/or crystals,which are sensitive to structure/phase changes resulted from different electrochemical working conditions,hence allowing for intermediates identification and mechanisms understanding.This review described and summarized recent progress in the in situ studies of fuel cells and rechargeable batteries via Raman,FTIR,and XRD spectroscopy.The applications of these in situ techniques on typical electrocatalytic electrooxidation reaction and oxygen reduction reaction(ORR)in fuel cells,on representative high capacity and/or resource abundance cathodes and anodes,and on the solid electrolyte interface(SEI)in rechargeable batteries are discussed.We discuss how these techniques promote the development of novel EECS systems and highlight their critical importance in future EECS research.

Effect of metal fluorides on chromium ions doped bismuth borate glasses for optical applications

Fluoride based glasses with composition CaF_2-ZnF_2-Bi_2 O_3-B_2 O_3 doped with chromium ions have been investigated using physical, optical, electron paramagnetic resonance(EPR), Fourier-transform infrared spectroscopy(FTIR), and Raman studies. The amorphous nature of samples was confirmed from x-ray diffraction spectra. The density is evaluated from the Archimedes principle and the values of optical band gap and Urbach energy values were evaluated from the optical absorption spectra. Thus, molar volume, refractive index, etc., were also evaluated. The observed decrease in density and the optical band gap with CaF2 is explained using the crystalline density of metal fluorides and the ionicity of fluorine ions,respectively. The three peaks near 450 nm, 606 nm, and 720 nm, which are shown in the absorption spectra, are accredited to ~4 A)(2 g) → ~4 T_(1 g), ~4 A_(2 g)→ ~4 T_(2 g), ~4 A_(2 g)→~2 E transitions, respectively. Resonance signals at g≈ 4.82 and g≈ 1.99 were observed in EPR spectra which are assigned. FTIR and Raman analysis were carried out to examine the impact of metal fluorides on the structure of bismuth borate glasses.

Physicochemical Characterization and Antimicrobial Properties of Inulin Acetate Obtained by Microwave-Assisted Synthesis

Microwave-assisted irradiation was performed for esterification of chicory inulin with high degree of polymerization with acetic anhydride without a solvent only with a catalyst.The resulting esters were characterized by melting point,hydrophilic-lipophilic balance,thin-layer chromatography,ultraviolet spectroscopy,Fourier transform infrared spectroscopy(FTIR)and nuclear magnetic resonance(NMR)spectroscopy.Inulin acetate demonstrated a high degree of acetylation(2.5-3.0)and presented a white,water-insoluble substance with bitter taste.The FTIR and NMR spectra confirmed esterification and demonstrated the incorporation of hydrophobic residue to the water soluble inulin backbone.Swelling capacity,water holding,oil-holding capacities,the foamability,foam stability and emulsifying properties were also evaluated.Inulin acetate showed promising foam stability 52%for 60 min and formed stable emulsions at concentration 0.2 g/L with 50 and 80%oil phases.Its water holding capacity was lower than the oil holding capacity.In addition to this,for the first time,the antimicrobial potential of inulin acetate was tested against seventeen microorganisms(Gram-positive and Gram-negative bacteria,yeasts and fungi).Inulin acetate(10 mg/ml)inhibited the growth of Bacillus cereus,Escherichia coli ATCC 8739,Salmonella abony,Candida albicans and Penicillium sp.However,inulin acetate demonstrated antimicrobial activity at concentration 1 mg/ml against Listeria monocytogenes 863,Escherichia coli 3398,Candida albicans 8673,Fusarium oxysporum and Aspergillus niger.The current study demonstrated the applications of“green”synthesized inulin acetate as a foaming agent,oil-in-water emulsion stabilizer and antimicrobial substance in pharmaceutical,agricultural and cosmetic preparations.

Application of the Principles of “Green Chemistry” for the Synthesis of 10-Undecylenic Aliphatic Esters with Antimicrobial Activity

Undenicylic acid(10:1)is known as an antifungal agent and an active ingredient of many topical medicines[1–6].The present research investigates the preparation of aliphatic esters of 10-undecylic acid with butanol and i-amyl alcohol by the conventional and ultrasound-assisted syntheses as well as the structural elucidation of the resulting compounds,by FTIR and NMR spectroscopy.The antimicrobial properties of the obtained 10-undecylenic esters were tested against Gram-positive bacteria(Staphylococcus aureus;Enterococcus faecalis;Listeria monocytogenes),Gram-negative bacteria(Escherichia coli;Salmonella sp.)and filamentous fungi(Penicillium sp.;Aspergillus niger;Fusarium moniliforme)using the conventional agar-well diffusion assay.The results demonstrated that all esters had insignificant antibacterial activity.i-Amyl-10-undecylenate and t-butyl-10-undecylenate showed activity against both Gram-positive and Gram-negative bacteria,while i-butyl-10-undecylenate and n-butyl-10-undecylenate were effective only against Gram-positive bacteria tested.In contrast,all 10-undecylenic esters demonstrated high antifungal activity,which was most pronounced in i-Amyl-10-undecylenate.Therefore,the obtained products can be successfully used as promising antifungal agents for various pharmaceutical formulations as well as biocontrol means against plant pathogens.

Characterization of polyhydroxyalkanoates synthesized in activated sludge using three carbon sources

Polyhydroxyalkanoates(PHAs)were synthesized in activated sludge using three types of carbon sources(sodium acetate,sodium propionate and sodium butyrate),and their characterization were studied.It was shown that the content of PHA synthesized by microorganisms in activated sludge were different.The biggest synthetic amount up to 36.7% of VSS was obtained when sodium acetate was used as carbon source.The polymer yield was lower when using sodium propionate as the carbon source than when using others,with25.1% of VSS,while resulted in an increase of hydroxyvalerate(HV)units produced.The structure and thermal properties of extracted biopolymers were analyzed by scanning electron microscope(SEM),Fourier transform infrared spectroscopy(FTIR)and themogravimetry(TG).

Analysis of Chemical Modification Mechanism and Rheological Properties of Polyphosphoric Acid Modified Asphalt

In order to study the chemical modification mechanism and rheological properties of polyphosphoric acid (PPA)-modified asphalt,asphalt modified with different PPA contents were characterized by four-component test,atomic force microscopy (AFM) and Fourier transform infrared spectroscopy (FTIR).In the test,changes in asphalt chemical composition and colloidal structure were analyzed for different PPA contents,and infrared spectra were fitted with a Gaussian function.The reaction mechanism of PPA and matrix asphalt was also discussed.Based on dynamic shear rheometer (DSR) test and bending beam rheometer (BBR) test,rheological index G~*/sinδ and S/m were used to evaluate the modification effect of PPA on asphalt.The results show that,with an increase in PPA content,both large and small honeycomb structures increased in the three-dimensional topography seen in the atomic force microscope (AFM).In a certain space range,some of the micelles in the asphalt are connected each other to form interlocking skeleton structures,and locally form dense spatial network structures.The added PPA does not chemically react with the functional groups in the functional-group area of the infrared spectra (3 100-2 750 cm^(-1),1 800-1 330 cm^(-1)),and the structure is very stable.However,there is an obvious new absorption peak below 1 330 cm^(-1) in the fingerprint area,that is,the chemical reaction between PPA and the matrix asphalt generates a new compound,inorganic phosphate.Infrared spectra of PPA-modified asphalt with different contents were fitted by a Gaussian function,which makes up for the limitation that the absorption intensity information of each superimposed functional group cannot be obtained directly from the original infrared spectra.Results of this qualitative analysis were further verified by quantitative analysis.The addition of PPA can effectively improve the high and low-temperature performance of asphalt,and the lower the temperature is in the negative temperature zone,the more obvious the improvement is.When PPA content is more than 1%,the improvement of asphalt low-temperature performance is not obvious.

Theoretical and Experimental Studies on the Isomeric Vibrations of (3,4-difluoro) Phenylhydroquinone

The (3,4-difluoro) Phenylhydroquinone (PHQ) have been successfully synthesized through the reaction of 3,4-difluoroaniline and 1,4-benzoquinone,and characterized by Fourier transform infrared spectroscopy(FTIR) and Raman spectroscopy.The ground-state geometries of the three PHQ isomers were distinguished using density functional theory(DFT) at the B3LYP/6-311G+(d,p) level without symmetry constraints.The results show that the predicted FTIR and Raman spectra are highly consistent with experimental spectra.

FTIR analysis and monitoring of used synthetic oils operated under similar driving conditions

The processes of degradation of engine oils operated in passenger cars of a uniform fleet of 25 vehicles were analyzed for oxidation content using infrared (IR) spectroscopy. As part of the experiment, the changes in engine oils occurring during actual operation (under conditions which can be described as "harsh", i.e., short distance driving, frequent starting of the engine, and extended engine idling) have been observed. An evaluation of the Fourier transform infrared spectroscopy (FTIR) spectrum of an engine oil sample was presented. The infrared spectra of both fresh and used oils were recorded with the Thermo Nicolett IS5. The tests were conducted according to the Appendix A2 of ASTM 2412. For the used engine oil differentiation process, FTIR spectra were analyzed in the regions of 1,700–2,000 cm-1 and 3,600–3,700 cm-1. The FTIR spectrometry is demonstrated to be effective for the analysis and monitoring of processes of oxidation and shown to provide rapid and accurate information relating to the aging process of engine oils. The results may facilitate decision-making regarding the service life of engine oils. The achieved dependencies can make it possible to upgrade the sensor assembly consisting of an FTIR source.

Selection in monoculture vs. mixture alters plant metabolic fingerprints

Aims In grassland biodiversity experiments,positive biodiversity effects on primary productivity increase over time.recent research has shown that differential selection in monoculture and mixed-species communities leads to the rapid emergence of monoculture and mix-ture types,adapted to their own biotic community.We used eight plant species selected for 8 years in such a biodiversity experiment to test if monoculture and mixture types differed in metabolic pro-files using infrared spectroscopy.Methods Fourier transform infrared spectroscopy(FTIr)was used to assess metabolic fingerprints of leaf samples of 10 individuals of each species from either monocultures or mixtures.The FTIr spectra were analyzed using multivariate procedures to assess(i)whether indi-viduals within species could be correctly assigned to monoculture or mixture history based on the spectra alone and(ii)which parts of the spectra drive the group assignment,i.e.which metabolic groups were subject to differential selection in monocultures vs.mixtures.Important Findings Plant individuals within each of the eight species could be classified as either from monoculture or mixture selection history based on their FTIr spectra.Different metabolic groups were differentially selected in the different species;some of them may be related to defense of patho-gens accumulating more strongly in monocultures than in mixtures.The rapid selection of the monoculture and mixture types within the eight study species could have been due to a sorting-out process based on large initial genetic or epigenetic variation within the species.

Inoculation and co-inoculation of alfalfa seedlings with root growth promoting microorganisms(Piriformospora indica,Glomus intraradices and Sinorhizobium meliloti) affect molecular structures,nutrient profiles and availability of hay for ruminants

Inoculation of alfalfa seedlings with root growth promoting microorganisms under semi-arid climate condition may improve biomass production and nutritive value.The current study aimed to investigate the effect of inoculation of alfalfa seedlings with Piriformospora indica(Pi) and co-inoculating Pi with Glomus intraradices(Gi+Pi) or Sinorhizobium meliloti(Sm+Pi) on hay yield,chemical composition,molecular structures by Fourier transformed infrared(FTIR) spectroscopy,in situ ruminal degradability and in vitro gas production.Seedlings were grown in experimental pots in a greenhouse until first cut and then transferred outside and cut a further 4 times.Biomass yield was similar across the treatments.Acid detergent fiber(ADF) concentration was higher in Pi than in control hay,and ADF decreased further with co-inoculation(P < 0.05).The ether extract(EE) concentration was lower for Pi and Gi+Pi compared with control hay,and control,Pi and Gi+Pi hays had lower EE concentration compared with Sm+Pi(P < 0.05).The FTIR spectroscopic vibration peak height ratio related to proteins(amide1+amide 2): total carbohydrate ratio was lower for the inoculation treatments compared with control hay(P < 0.05).In situ ruminal degradability of dry matter and organic matter were higher for hay of inoculated and co-inoculated seedlings than for control hay(P < 0.05).In conclusion,hay of alfalfa seedlings inoculated and co-inoculated with root growth promoting microorganisms had improved nutritional value compared with hay from non-treated alfalfa seedlings,and co-inoculation was the most effective,however,changes were relatively minor.

Structural Changes of Water Molecules Upon the Reduction of Quinones in The Reaction Center from Rhodobactery Sphaeroides

1 Results The photosynthetic bacterial reaction center (RC) is a membrane protein complex.The RC is composed of three protein subunits and redox components such as bacteriochlorophylls, bacteriopheophytins,and quinones.The RC performs the photochemical electron transfer from the bacteriochlorophyll dimer through a series of electron donor and acceptor molecules to a secondary quinone,QB.QB accepts electrons from a primary quinone,QA,in two sequential electron transfer reactions.The second electron trans...

Effect of temperature on milk fats of cow,buffalo,and goat used for frying local food products

Objectives:Thermal processes,such as refining and frying,result in the formation of trans fatty acids(TFAs)in edible oils or fats.Concerning the detrimental effect of TFAs on human health,milk fat samples of cow,buffalo,and goat are collected in order to elucidate TFAs accumulation during thermal processing.Methods:The increased amount of TFAs due to heating is analyzed by attenuated total reflection-Fourier transform infrared(ATR-FTIR)spectroscopy in conjunction with second-derivative treatment and gas chromatographic(GC)analysis.Results:The total amount of TFAs has been increased from 7.71 to 8.25 per cent for cow milk fat,7.12 to 7.82 per cent for buffalo milk fat,and from 6.82 to 7.61 per cent for goat milk fat on heating the samples to 125°C-175°C as predicted by GC.Conclusions:Local food products fried in these milk fats are hence very harmful to human health.These results demonstrate that thermally induced TFAs in milk fats are closely related to the process temperature and time,which should be considered to reduce the formation of TFAs during thermal treatment.