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.

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.

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.

Quantification of TOC and TN in reservoir sediments using Fourier transform infrared spectroscopy

This study aims to quantitatively assess the total organic carbon(TOC)and total nitrogen(TN)content of reservoir sediments in southwest China using Fourier transform infrared spectroscopy(FTIRS).FTIRS measurements were performed on 187 sediment samples from four reservoirs to develop calibration models that relate FTIR spectral information with conventional property concentrations using partial least squares regression(PLSR).Robust calibration models were established for TOC and TN content.The external validation of these models yielded a significant correlation between FTIR-inferred and conventionally measured concentrations of R^(2)=0.88 for TOC,R^(2)=0.90 for TN.This method can be performed with a small sample size and is non-destructive throughout the simple measurement process.The TOC and TN content in the sediment can be determined with high effectiveness without being overly expensive,making it an advantageous method when measuring a large number of samples.

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.

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.

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.

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.

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.

Development of Active Films with Collagen Fiber and Polyvinyl Alcohol Mixture and Incorporation of Oregano and Rosemary Essential Oils in Their Matrix

The aim was to develop films with a new mixture of collagen fiber plus polyvinyl alcohol added of oregano or rosemary essential oils at different levels (0%, 2%, 4% and 6%), as well as to assess the antimicrobial activity, physical, optical, microstructure and molecular properties in the films. An interaction between the ingredients was observed at the molecular level by FTIR. The amide II and amide III bands, which are important to verify collagen conformation, showed intense peaks in the films. The formation of a network through collagen fibers was produced, acting as a reinforcement in matrix. The films with essential oil had an expressive antimicrobial activity by the steam contact method (micro-atmosphere), mainly for Escherichia coli and Staphylococcus aureus. The mixture of collagen fiber plus polyvinyl alcohol added of essential oils is a promising matrix for application in food as active packaging.

Percutaneous penetration enhancement effect of essential oil of mint (Mentha haplocalyx Briq.) on Chinese herbal components with different lipophilicity

Objective:To investigate the percutaneous penetration effect of essential oil of mint from Mentha haplocalyx Briq.on the complex active components in Chinese herbal external preparations,and assess its toxicity on the skin cells.Methods:The cytotoxicity of mint oil on HaCaT keratinocytes and CCC-ESF-1 fibroblasts was measured using an MTT assay.Five model drugs with a wide range of lipophilicity,namely osthole,tetramethylpyrazine,ferulic acid,puerarin,and geniposide,were tested using in vitro permeation studies to investigate the percutaneous penetration enhancement effect of mint oil.Secondary structure alterations of skin stratum corneum(SC)were measured using Fourier transform infrared spectroscopy(FTIR).Saturation solubilities and SC/vehicle partition coefficients of the five model drugs with and without mint oil were also determined to understand the potential mechanisms of the essential oil.Results:Half maximal inhibitory concentration(IC50)values of mint oil were significantly higher in HaCaT and CCC-ESF-1 cell lines than values in the well-established and standard penetration enhancer Azone.Conclusions:Mint oil at proper concentration could effectively facilitate percutaneous penetration of both lipophilic and hydrophilic drugs,and exhibit higher efficiency for moderate hydrophilic drugs.Mechanisms of penetration enhancement by mint oil could be explained with saturation solubility,SC/vehicle partition coefficient and the secondary structure change of SC.

Terahertz Generation Using Implanted InGaAs Photomixers and Multi-wavelength Quantum Dot Lasers

We report on a study of terahertz(THz) generation using implanted In Ga As photomixers and multi-wavelength quantum dot lasers. We carry out In Ga As materials growth, optical characterization, device design and fabrication, and photomixing experiments. This approach is capable of generating a comb of electromagnetic radiation from microwave to terahertz. For shortening photomixer carrier lifetime, we employ proton implantation into an epitaxial layer of lattice matched In Ga As grown on InP. Under a 1.55 μm multimode In GaAs/In GaAsP quantum dot laser excitation, a frequency comb with a constant frequency spacing of 50 GHz generated on the photomixer is measured, which corresponds to the beats of the laser longitudinal modes. The measurement is performed with a Fourier transform infrared spectrometer. This approach affords a convenient method to achieve a broadband multi-peak coherent THz source.

Immunomodulating Activities of Polysaccharides from ZhuQin Formula and Atractylodes in Hypoimmune Mice

[Objectives] To investigate the infrared identification of ZhuQin Formula and Atractylodes polysaccharides and its effect on immune function in immunocompromised mice. [Methods] In this experiment,the structure of polysaccharides was analyzed by Fourier transform infrared spectroscopy. The experiment was divided into the polysaccharide groups of high,medium and low dose of ZhuQin,the extraction group of ZhuQin,the polysaccharide group of Atractylodes,the positive drug group,the blank group and the model group. The model of immunosuppressed mice was established by intraperitoneal injection of cyclophosphamide. The carbon clearance index,immune organ index,serum hemolysin,spleen T and B lymphocyte transformation rate were determined. [Results]The results show that the polysaccharides have obvious absorption peaks of polysaccharides; Formula extracts and polysaccharides can enhance the immune function of immunosuppressive mice at a certain dose level,and the effect of formula polysaccharide is better than that of extract and single traditional Chinese medicine polysaccharides. [Conclusions] The results suggest that the polysaccharides of ZhuQin Formula and Atractylodes may be acidic polysaccharides containing pyran ring and furan ring. ZhuQin Formula polysaccharide may play an immunomodulatory role mainly by improving the specific immunity of the organism.

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.

Efficacy and mechanism of methyl salicylate in the enhancement of skin delivery of herbal medicines

Objective: To elucidate the molecular mechanism(s) by which methyl salicylate enhances the skin delivery of herbal ingredients with diverse lipophilicity.Methods: The toxicity of methyl salicylate on skin cell lines was evaluated using the MTT assay. The Franz diffusion cell method was used to measure the permeability enhancing activities of methyl salicylate for five herbal ingredients with a range of lipophilicities. The interaction between methyl salicylate and the stratum corneum(SC) was observed by using an infrared spectroscopy technique. Moreover, the solubilities and SC-vehicle partition coefficient were determined to monitor the impact of methyl salicylate on the drug thermodynamic activities and partition into the SC layer, respectively.Results: Compared with azone(1-dodecylazacycloheptan-2-one), methyl salicylate showed lower toxicity to skin cells in terms of the IC50 values. The in vitro skin permeation studies showed that methyl salicylate could greatly improve the cumulative amounts or steady state flux of the selected model drugs with the exception of osthole, which indicated that methyl salicylate was prone to promote the skin delivery of hydrophilic drugs. The Fourier transform infrared spectroscopy studies revealed that methyl salicylate mainly interacted with SC lipids, leading to the disruption of the orderly arrangement of the SC.In addition, methyl salicylate had no obvious effect on the drug thermodynamic activity and partition into the SC.Conclusion: Methyl salicylate could effectively promote the skin delivery of relatively hydrophilic ingredients in externally used traditional Chinese medicines(TCM) without obvious cytotoxicity.

Long-term changes in mandibular bone microchemical quality after radiation therapy and underlying systemic malignancy:A pilot study

Radiation therapy(RT)is a treatment option for head and neck cancer(HNC),but 2%of RT patients may experience damage to the jawbone,resulting in osteoradionecrosis(ORN).The ORN can manifest years after RT exposure.Changes in the local microchemical bone quality prior to the clinical manifestation of ORN could play a key role in ORN pathogenesis.Chemical bone quality can be analyzed using Fourier transform infrared spectroscopy(FTIR),that is applied to examine the effects of cancer,chemotherapy,and RT on the quality of human man-dibular bone.Cortical mandibular bone samples were harvested from dental implant beds of 23 individuals,i.e.,patients with surgically and radiotherapeutically treated HNC(RT-HNC,n=7),surgically and radiochemotherapeutically treated HNC(CH-RT-HNC,n=3),only surgically treated HNC(SRG-HNC,n=4),and healthy controls(n=9).Infrared spectra were acquired from two representative regions of interest in cortical mandibular bone.Spectral parameters,i.e.,mineral-to-matrix ratio(MM),carbonate-to-matrix ratio(CM),carbonate-to-phosphate ratio(CP),collagen maturity(cross-linking),crystallinity,acid phosphate substitu-tion(APS),and advanced glycation end products(AGEs),were analyzed for each sample.Amide I region of the CH-RT-HNC group differed from the control group in cluster analysis(p=0.02).Apart from a minor variation trend in collagen maturity(p=0.07),there were no other signif-icant differences between the groups.Thus,the effect of radiochemotherapy on mandibular bone composition should be further investigated.In future trials,this study design is potential when the effects of the cancer burden and different HNC treatment modalities on jawbone composition are studied,in order to reveal ORN pathogenesis.

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.

Preparation of Carboxymethyl Cellulose Fibers

Carboxymethyl cellulose(CMC) fibers were produced by extruding the CMC solution into the metal salt coagulation bath and collected with a winding machine.It was found that copper chloride,ferric chloride,cerium chloride,lanthanum chloride and aluminum nitrate solution could be used as coagulation bath to prepare CMC fibers,whereas the metal salt solutions,such as nickel chloride,zinc chloride,calcium chloride and magnesium chloride,could not.The fiber formation is due to the coordination between the carboxylates of CMC and metal ion.Fourier transform infrared spectroscopy(FTIR) was applied to studying the coordination mode of CMC and metal ion.The metal salt concentration,pH value and temperature of the coagulation bath affect the tenacity and elongation of the fiber.CMC fibers show good water uptake ability and can adsorb water more than 200% of its own weight.The mechanical behaviors of CMC fiber show dependence on environment humidity.

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.