Equidistant combination wavelength screening and step-by-step phase-out method for the near-infrared spectroscopic analysis of serum urea nitrogen

We applied near-infrared(NIR)spectroscopy with chemometrics for the rapid and reagent-fee analysis of serum urea nitrogen(SUN).The modeling is based on the average effect of multiple sample partitions to achieve parameter selection with stability.A multiparameter optimization platform with Norris derivative filter-partial least squares(Norris-PLS)was developed to select the most suitable mode(d=2,s=33,g=15).Using equidistant combination PLS(EC-PLS)with four parameters(initial wavelength I,number of wavelengths N,number of wavelength gaps G and latent variables LV),we performed wavelength screening after eliminating high-absorption wavebands.The optimal EC-PLS parameters were I=1228 nm,N=26,G=16 and LV=12.The root-mean square error(SEP),correlation coefficient(R_(p))for prediction and ratio of performance-to-deviation(RPD)for validation were 1.03 mmol L^(-1),0.992 and 7.6,respectively.We proposed the wavelength step-by-step phase-out PLS(WSP-PLS)to remove redun-dant wavelengths in the top 100 EC-PLS models with improved prediction performance.The combination of 19 wavelengths was identifed as the optimal model for SUN.The SEP,Rp and RPD in validation were 1.01 mmol L^(-1),0.992 and 7.7,respectively.The prediction effect and wavelength complexity were better than those of EC-PIS.Our results showed that NIR spectroscopy combined with the EC-PLS and WSP-PLS methods enabled the high-precision analysis ofSUN.WSP-PLS is a secondary optimization method that can further optimize any wavelength moc odel obtained through other continuous or discrete strategies to establish a simple and better model.

Spectroscopic Analysis of Spherical Graphite from Xinjiang Altai

1 Introduction In recent years,the study has found that spherical graphite has a high charge and discharge capacity and electrochemical stability,is the ideal lithium battery anodematerial and important ultra-high capacitor material,with a high cost performance(Chuan et al,2012).

An integrated spectroscopic strategy to trace the geographical origins of emblic medicines: Application for the quality assessment of natural medicines

Emblic medicine is a popular natural source in the world due to its outstanding healthcare and therapeutic functions.Our preliminary results indicated that the quality of emblic medicines might have an apparent regional variation.A rapid and effective geographical traceability system has not been designed yet.To trace the geographical origins so that their quality can be controlled,an integrated spectroscopic strategy including spectral pretreatment,outlier diagnosis,feature selection,data fusion,and machine learning algorithm was proposed.A featured data matrix(245
220)was successfully generated,and a carefully adjusted RF machine learning algorithm was utilized to develop the geographical traceability model.The results demonstrate that the proposed strategy is effective and can be generalized.Sensitivity(SEN),specificity(SPE)and accuracy(ACC)of 97.65%,99.85%and 97.63%for the calibrated set,as well as 100.00%predictive efficiency,were obtained using this spectroscopic analysis strategy.Our study has created an integrated analysis process for multiple spectral data,which can achieve a rapid,nondestructive and green quality detection for emblic medicines originating from seventeen geographical origins.

Near-Infrared Spectroscopy Combined with Absorbance Upper Optimization Partial Least Squares Applied to Rapid Analysis of Polysaccharide for Proprietary Chinese Medicine Oral Solution

Near-infrared (NIR) spectroscopy was applied to reagent-free quantitative analysis of polysaccharide of a brand product of proprietary Chinese medicine (PCM) oral solution samples. A novel method, called absorbance upper optimization partial least squares (AUO-PLS), was proposed and successfully applied to the wavelength selection. Based on varied partitioning of the calibration and prediction sample sets, the parameter optimization was performed to achieve stability. On the basis of the AUO-PLS method, the selected upper bound of appropriate absorbance was 1.53 and the corresponding wavebands combination was 400 - 1880 & 2088 - 2346 nm. With the use of random validation samples excluded from the modeling process, the root-mean-square error and correlation coefficient of prediction for polysaccharide were 27.09 mg·L-1 and 0.888, respectively. The results indicate that the NIR prediction values are close to those of the measured values. NIR spectroscopy combined with AUO-PLS method provided a promising tool for quantification of the polysaccharide for PCM oral solution and this technique is rapid and simple when compared with conventional methods.

Moving-window bis-correlation coefficients method for visible and near-infrared spectral discriminant analysis with applications

The moving window bis corelation coefficients(MW BiCC)was proposed and employed for the discriminant analysis of transgenic sugarcane leaves and B-thalassemia with visible and near-infrared(Vis NIR)spectroscopy.The well-performed moving window principal component analysis linear discriminant analysis(MWPCA-LDA)was also conducted for comparison.A total of 306 transgenic(positive)and 150 nont ransgenic(negative)leave samples of sugarcane were collected and divided to calibration,prediction,and validation.The diffuse reflection spectra were corected using Savitzky-Golay(SG)smoothing with first-order derivative(d=1),third-degree polynomial(p=3)and 25 smpothing points(m=25).The selected waveband was 736-1054nm with MW-BiCC,and the positive and negative validation recognition rates(V_REC^(+),VREC^(-))were 100%,98.0%,which achieved the same effect as MWPCA-LDA.Another example,the 93 B-thalassemia(positive)and 148 nonthalassemia(negative)of human hemolytic samples were colloctod.The transmission spectra were corrected using SG smoothing withd=1,p=3 and m=53.Using M W-BiCC,many best wavebands were selected(e.g.,1116-1146,17941848 and 22842342nm).The V_REC^(+)and V_REC^(-)were both 100%,which achieved the same effect as MW-PCA-LDA.Importantly,the BICC only required ca lculating correlation cofficients between the spectrum of prediction sample and the average spectra of two types of calibration samples.Thus,BiCC was very simple in algorithm,and expected to obtain more applications.The results first confirmed the feasibility of distinguishing B-thalassemia and normal control samples by NIR spectroscopy,and provided a promising simple tool for large population thalassemia screening.

The effect of salinity on Fucus ceranoides (Ochrophyta,Phaeophyceae) in the Mondego River(Portugal)

Algae(and their extracts)are increasingly important for pharmaceutical applications due to the diversity of useful compounds they contain.The genus Fucus contains one of the most studied species,Fucus vesiculosus.The species F.ceranoides differs from the others of the genus by presenting longitudinal air-vesicles and a capacity to survive at low salinities.It is an alga that inhabits the Mondego River estuary(Portugal),at the southern limit of its distribution,and can serve as a role model to understand the effect of a salt gradient on the production of bioactive compounds.We assessed the phenolic content and antioxidant activity of different F.ceranoides extracts(e.g.methanolic,aqueous and polysaccharide)prepared from samples harvested from two different zones to evaluate if the adaptation of F.ceranoides to different salinity levels influenced its chemical composition.The antioxidant activity of the extracts was determined using 1,2-diphenyl-picrylhydrazyl(DPPH)and 2.2-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid)(ABTS)radicals.These assays demonstrated that the methanolic extract of lyophilized F.ceranoides that grew at low salinities was the most bioactive,i.e.DPPH(IC 50=50.39μg/mL)and ABTS(TEAC=2.42).The total phenolic content(Folin-Ciocalteu method)and the methanolic extract of the lyophilized F.ceranoides collected from a low salinity habitat exhibited the highest phenolic content(PGE=49.48μg/mg of lyophilized extract)amongst those sampled.Thin layer chromatography(TLC)and Fourier transform infrared spectroscopy(FTIR)were used for the identification of compounds in the extracts.This characterization allowed confirmation that the various extracts contained almost the same compounds but with notable quantitative differences.Based on these results,we conclude that there were differences in the quantity of the compounds due to the effect of salinity.The drying methods used were also found to have influenced the quality of the extracted compounds.

AO-MW-PLS method applied to rapid quantification of teicoplanin with near-infrared spectroscopy

Teicoplanin(TCP)is an important lipoglycopeptide antibiotic produced by fermenting Acti-noplanes teichomyceticus.The change in TCP concentration is important to measure in the fermentation process.In this study,a reagent-free and rapid quantification method for TCP in the TCP-Tris-HCl mixture samples was developed using near infrared(NIR)spectroscopy by focusing our attention on the fermentation process for TCP.The absorbance optimization(AO)partial least squares(PLS)was proposed and integrated with the moving window(MW)PLS,which is called AO-MW-PLS method,to select appropriate wavebands.Amodel set that includes various wavebands that were equivalent to the optimal AO-MW-PLS waveband was,proposed based on statistical considerations.The public region of all equivalent wavebands was just one of the equivalent wavebands.The obtained public regions were 1540-1868 nm for TCP and 1114-1310 nm for Tris.The root-mean-square error and correlation coeficient for leave-one-out cross validation were 0.046 mg mL^(-1)and 0.9998 mg mL^(-1)for TCP,and 0.235 mg mL^(-1)and 0.9986 mg mL^(-1)for Tris,respectively.All the models achieved highly accurate prediction effects,and the selected wavebands provided valuable references for designing specialized spectrometers.This study provided a valuable reference for further application of the proposed methods to TCP fermentation broth and to other spectroscopic analysis fields.

Solid and liquid state characterization of tetrahydrocurcumin using XRPD, FT-IR, DSC, TGA, LC-MS, GC-MS, and NMR and its biological activities

Tetrahydrocurcumin(THC)is one of the major metabolites of curcumin(CUR),an ancient bioactive natural polyphenolic compound.This research article describes both the solid and liquid state characterization of THC using advanced spectroscopic and thermo-analytical techniques.Anti-inflammatory,anti-oxidant,and neuroprotective activities of THC were investigated using in vitro cell lines.Liquid chromatography-mass spectrometry analysis revealed that our sample comprised 95.15%THC,0.51%tetrahydrodemethoxycurcumin(THDC),3.40%hexahydrocurcumin,and 0.94%octahydrocurcumin.Gas chromatography-mass spectrometry analysis indicated the presence of 96.68%THC and 3.32%THDC.THC in solution existed as keto-enol tautomers in three different forms at different retention time,but the enol form was found to be dominant,which was also supported by nuclear magnetic resonance analysis.THC was thermally stable up to 335.55
C.THC exhibited more suppression of cytokines(TNF-a,IL-1b,and MIP-1a)than CUR in a concentration-dependent manner in mouse splenocytes,while NK-cell and phagocytosis activity was increased in macrophages.THC showed a significant reduction of free radicals(LPO)along with improved antioxidant enzymes(SOD and catalase)and increased free radical scavenging activity against ABTSt radicals in HepG2 cells.THC displayed higher protection capability than CUR from oxidative stress and neuronal damage by improving cell viability against H2O2 induced HepG2 cells and MPPt induced SH-SY5Y cells,respectively,in a concentration-dependent manner.Thus,a variation of the biological activities of THC might rely on its keto-enol form and the presence of other THC analogs as impurities.The present study could be advantageous for further research on THC for better understanding its physicochemical properties and biological variation.

Spectroscopic study on transformations of dissolved organic matter in coal-to-liquids wastewater under integrated chemical oxidation and biological treatment process

A large amount of wastewater containing various toxic organic contaminants is produced during coal-to-liquids process. In this study, several spectroscopic methods were used to monitor the transformation of organic pollutants during an integrated chemical oxidation and biological process. The results showed that the hydrophobic acid fraction increased after Fenton oxidation, which was likely due to the production of small-molecule organic acids. Soluble microbial products were generated during biological treatment processes,which were degraded after ozonation; meanwhile, the hydrophilic base and acid components increased. Ultraviolet-visible spectroscopic analysis indicated that peaks at the absorption wavelengths of 280 and 254 nm, which are associated with aromatic substances, were detected in the raw water. The aromatic substances were gradually removed, becoming undetectable after biological aeration filter(BAF) treatment. Fourier transform infrared spectroscopy analysis revealed that the functional groups of phenols;benzene, toluene, ethylbenzene, and xylene(BTEX); aromatic hydrocarbons; aliphatic acids;aldehydes; and esters were present in raw wastewater. The organic substances were oxidized into small molecules after Fenton treatment. Aromatic hydrocarbons were effectively removed through bioadsorption and biodegradation after BAF process.Biodegradable organic matter was reduced and finally became undetectable after anoxic–oxic treatment in combination with a membrane bioreactor. Four fluorescent components were fractionated and obtained via excitation–emission matrix parallel factor analysis(EEM-PARAFAC). Dissolved organic matter fractionation in conjunction with EEM-PARAFAC was able to monitor more precisely the evolution of characteristic organic contaminants.

Hydrocarbon fluid inclusions and source rock parameters:A comparison from two dry wells in the western offshore,India

Fluid inclusions represent the direct evidence of paleofluids and can provide valuable information on the evolution of sedimentary basins and oil-bearing strata.Hydrocarbon fluid inclusion(s)(HCFIs)are the vestiges of oil from the geological formations.The paper delineates the paleotemperature(T_(h))/oil window,the oil quality of HCFIs and Raman peaks corresponding to hydrocarbon species of HCFIs using fluid inclusion techniques,and source rock potential of hydrocarbon generation,thermal maturity,the quantity of organic matter,and the kerogen types obtained through Rock-Eval pyrolysis data from two dry wells RV-1 well of Mumbai offshore and KKD-1A well of Kerala-Konkan Basin.The present study compares the fluid inclusion parameters as well as the source rock geochemical characteristics of these two dry wells to address the scientific problem of the wells going dry.Further,evaluated whether the results agree with an earlier finding from a case study of two wells named KK4C-Al(Kerala-Konkan basin)and RV-1 well where only a few parameters such as temperature of homogenization(T_(h))&API gravity were utilised,and the chances of getting oil in the nearby areas of these two wells were reported.In the present study,the fluid inclusion parameters such as the palaeotemperature(T_(h)),API Gravity and Raman spectra were obtained from micron sized fluid inclusions at different depths for a quick assessment of nature of oil inclusions within the two dry wells.Along with fluid inclusion parameters,different source rock parameters obtained from Rock-Eval Pyrolysis analysis(secondary data)such as S1,S2,S3,(T_(max)),Hydrogen Index(HI),Oxygen Index(OI),Potential Yield(PY),Production Index(PI)and Total Organic Carbon Content(TOC)were also considered for a detailed source-rock evaluation of two wells(RV-1 and KKD-1A)and the results act as the supporting evidence to address the reason for the wells gone dry.Temperature of homogenisation(T_(h))of hydrocarbon Fluid Inclusion Assemblages(FIAs)from both the wells fall in the oil window(60-150℃)range indicating that there was a conducive thermal condition favourable for oil generation in these two basins.API gravity of oils in RV-1 well of Mumbai offshore(48-53)was lighter when compared to those in KKD-1A(18-22)of Kerala-Konkan basin.Raman spectra of HCFI samples could decipher important hydrocarbon species from RV-1 well samples.Raman spectra of KKD-1A well show less prominent peaks(broad)only.Pyrolysis data shows that Paleocene-Early Eocene source rocks of Panna formation of RV1 well are mature enough to generate hydrocarbons.On the other hand,Paleocene aged source rocks of Kasargod formation of KKD-1A well are immature.Source rock maturity therefore could be considered as crucial in hydrocarbon generation in these two wells even if oil-window was achieved.This study reports that,in RV-1 well,even though it is a dry well in a proven basin,the oil window,API gravity of oils and constituents from HCFIs of RV-1 well and the source-rock maturity opens up a demand for detailed exploration in nearby areas of RV-1 in the Mumbai offshore basin hopeful of finding a high-value prospect for oil,whereas the fluid inclusion studies in the HCFIs of KKD-1A well of Kerala-Konkan basin is showing only a minimal chance of oil generation that too of a heavy nature and the source rock immature characteristics suggesting only minimal generation of hydrocarbons.Due to the heaviness of the available oil in the KKD-1A well impedes migration.Our study suggests that there is no potential for finding oil in the nearby areas of KKD-1A well of Kerala-Konkan basin.

Abietane diterpenoids and iridoids from Caryopteris mongolica

Six new abietane diterpenoids(1−6)and five undescribed iridoids(7−11)have been isolated from the aerial parts of Caryopteris mongolica.The intricate structural characterization of these compounds was meticulously undertaken using an array of advanced spectroscopic techniques.This process was further enhanced by the application of DP4+probability analyses and electronic circular dichroism(ECD)calculations.Following isolation and structural elucidation,the cytotoxicity of these compounds was evaluated.Among them,compound 3 stood out,displaying significant cytotoxic activity against HeLa cells with an IC50 value of 7.83±1.28μmol·L^(−1).Additionally,compounds 1,2,4,9,and 10 manifested moderate cytotoxic effects on specific cell lines,with IC50 values ranging from 11.7 to 20.9μmol·L^(−1).

Application of graphene oxides and graphene oxide-based nanomaterials in radionuclide removal from aqueous solutions

With the fast development of nanoscience and nanotechnology,the nanomaterials have attracted multidisciplinary interests.The high specific surface area and large numbers of oxygen-containing functional groups of graphene oxides(GOs) make them suitable in the preconcentration and solidification of radionuclides from wastewater.In this paper,mainly based on the recent work carried out in our laboratory,the efficient elimination of radionuclides using GOs and GO-based nanomaterials as adsorbents are summarized and the interaction mechanisms are discussed from the results of batch techniques,surface complexation modeling,spectroscopic analysis and theoretical calculations.This review is helpful for the understanding of the interactions of radionuclides with GOs and GO-based nanomaterials,which is also crucial for the application of GOs and GO-based nanomaterials in environmental radionuclide pollution management and also helpful in nuclear waste management.

A novel heterogeneous Co(Ⅱ)-Fenton-like catalyst for efficient photodegradation by visible light over extended pH

A novel Co^Ⅱ-Fenton-like heterogeneous catalyst,(H3O)2[Co^Ⅱ(phen)(H2O)2]2[Mo^Ⅵ5O15(PO4)2]·4H2O (phen=1,10-phenanthroline,C12N2H8)(1),is synthesized and utilized for photocatalytic degradation of organic dyes and antibiotic in a wide range of pH.The experimental results show that 1 acting as the Fenton-like catalyst with H2O2 exhibits remarkable activity at pH 3–9 under vis-light irradiation and is merited with excellent recyclability and reusability.A variety of analytical methods,including in-situ electron paramagnetic resonance (EPR) spectroscopy and density functional theory (DFT) calculations,are applied to study the mechanism on generation of·OH and O2^·-radicals for photocatalytic degradation.It suggests that,unlike the classical Fenton process involving the redox transformation of the central cations,the generation of·OH and O2^·-radicals is associated with the substitution of the coordinating water molecules at Co(Ⅱ) by H2O2 and/or OOH^-,followed by the light-driven O–O bond cleavage and dissociation.The outcomes of this study are striking which overcome the obstacles in the classical Fe^Ⅱ-Fenton process,including the slow redox transformation between Fe(Ⅱ) and Fe(Ⅲ) and the production of massive iron precipitates especially at elevated pH.It opens up new avenues for the development of the high-performance Fenton(-like) catalysts for photocatalytic degradation over extended pH and provides new insight into the related process.

Three new secoiridoid glycosides from the flower buds of Lonicera japonica

Three new secoiridoid glycosides,named lonijapoglycol A(1),aldosecolohanin C(2)and aldosecolohanin B(3),together with three known ones(4–6),have been isolated from the flower the buds of Lonicera japonica.All the structures were identified by spectroscopic analyses.Lonijapoglycol A(1)expressed significant anti-inflammatory activity to inhibit the release ofβ-glucuronidase induced by platelet-activating factor in rat polymorphonuclear leukocytes with an IC50 value of 3.76μmol·L^-1.

China's progress in radionuclide migration study over the past decade(2010–2021):Sorption,transport and radioactive colloid

The radionuclide(RN)migration study is not only helpful to understand environmental behavior of RNs,but also can establish the basis for the safety assessment of geological disposal of high-level radioactive waste(HLW).In the context of China’s HLW disposal,this review briefly summaries the progress of China’s RN migration studies over the past decade regarding three aspects,RN sorption,RN transport and radioactive colloid.Domestic studies from other disciplines(such as geology and environmental science)are also included in this review because they can provide references for the RN migration study.Overall,China has achieved clear progress in RN migration study over the past decade,although large-scaled field experiments are lacked and a gap still exists comparing with the international advanced level.Finally,several suggestions are proposed for future RN migration research in China.