Study On Near Infrared Spectrometry For Quantitative Analysis And Its Analtical Application

Near-infrared(NIR) spectroscopy technology,is a fast and efficient modern analytical techniques.It has integratedly used the latest research results of computer technology,spectroscopy and chemometrics and many other disciplines.Since the 80's of last century,with the computer technology and chemometrics rapid developing,it has experienced great developments and has been generally accepted by the public and official.Near infrared(NIR) spectroscopy technology is a quick,high efficiency, non-destructive,low-cost,environmentally friendly,no pre-processing and user-friendly method comparing with traditional analysis method,So it has been increasingly used in pharmaceutical industry,food industry,polymer,petrochemical and other fields.Under the support of the Chongqing Municipal Education Commission-funded projects(No.KJ051303) and the Chunhui plans of the Ministry(Z2005-1-55001),this article studies on Near infrared spectrometry for quantitative analysis and its analytical application.This thesis includes two sections-review and research report.In the review section,information about Near-infrared(NIR) spectroscopy technology such as theory, characteristic,chemometrics and the application in analysis was summarized.The next research report section includes five sections.That is:1,Study on simultaneous determination of Glucose,Maltose andβ-Cyclodextrin in aqueous solution by near infrared spectroscopy with partial least squares;2,Study on the influence of temperature on near-infrared model for determination of ethanol content,and provides the basis for the rapid detection ethanol content of temperature control in beverages containing alcohol;3,Study on simultaneous determination of chemical oxygen demand (COD) and biological oxygen,demand(BOD) in wastewater by near infrared spectrometry and partial least squares,and provides a new method for rapid determination of COD and BOD;4,Study on simultaneous determination of magnolol and honokiol in Hue xiang Zheng qi Oral Liquor using near-infrared spectrometry with partial least squares,and provides a basis for the quality control of Zheng qi Oral Liquor; 5,Study on simultaneous determination of chlorpromazine hydrochloride and promethazine hydroehloride by shortwave near-infrared spectrometry with partial least squares,so that the content of chtorpmmazine hydrochlofide and promethazine hydrochloride in unknown samples can be predicted no pre-separation1,Quantitative analysis of Glucose,Maltose andβ-Cyciodextrin in Aqueous Solution by Near Infrared SpectroscopyIn this paper,29 samples of glucose,maltose andβ-cyclodextrin mixed in aqueous solution were designed by orthogonal design,which 25 samples were used for the calibration set and 4 samples for the prediction set.The partial least square mathematical model for simultaneous determination of glucose,maltose andβ-cyclodextrin in aqueous solution was built by the Unscrambler software associating with near-infrared spectroscopy and the corresponding value of the chemical constituents.The original near-infrared spectra and the first derivative spectra of the mathematical model were compared in different wavelength range.The best model parameters were chosen by the model evaluation,and unknown samples were predicted using these models.The results showed that the concentration range were 22.73～104.17 mg/mL for glucose,22.73～104.17 mg/mL for maltose and 1.85～8.41 mg/mL forβ-cyclodextrin,respectively.The correlation coefficients(r) of the mathematical model were 0.9946,0.9976 and 0.9036,respectively.The root mean square error of prediction(RMSEP) were 2.52,1.95 and 0.87,and the standard error of prediction(SEP) were 2.58 mg/mL,2.01 and 0.90,respectively.2,Influence of temperature on near-infrared model for determination of ethanol content Effect of environment temperature on near infrared spectroscopic quantitative analysis was studied,the aqueous ethanol with the concentration ranging from 5%to 70%interval was detected at temperature of 15℃,18℃,20℃,25℃and 28℃.After a different spectrum of pretreatment,the partial least square mathematical model of the content of ethanol in aqueous solution was built with 20 ethanol samples in different concentration.The best model was chosen according to evaluation parameters,and unknown samples were predicted using these models.The results showed that the model was the best after first derivative and 3 point smoothing at 20℃.The correlation coefficients(r) of the mathematical model was 0.9986.The root mean square error of prediction(RMSEP) was 0.0079 and the standard error of prediction(SEP) was 0.0081.3,Simultaneous Determination of Chemical Oxygen Demand(COD) and Biological Oxygen Demand(BOD) in wastewater by Near-Infrared SpectrometryTo rapidly determine the pollution extent of wastewater,the calibration models were established for determination of Chemical Oxygen Demand(COD)and Biological Oxygen Demand(BOD) in wastewater by partial least squares and near infrared spectrometry of 120 samples.Spectral data preprocessing and outliers diagnostics were also discussed.Correlation coefficients of the models were 0.9542 and 0.9652,and the root mean square error of prediction(RMSEP) were 25.24 and 12.13 in the predicted range of 28.4 0～528.0 mg/mL and 16.0～305.2 mg/mL for Chemical Oxygen Demand (COD) and Biological Oxygen Demand(BOD),respectively.By statistical significance test,the results of determination were compared with those of standard methods with no significant difference at 0.05level.The method has been applied to simultaneous determination of Chemical Oxygen Demand(COD) and Biological Oxygen Demand (BOD) in wastewater with satisfactory results.4,Simultaneous determination of magnolol and honokiol in Huo xiang Zheng qi Oral Liquor using Near-Infrared SpectrometryObjective to establish a quantitative analytical method of Huoxiang Zhengqi Oral Liquor,the calibration models were established for determination of magnolol and honokiol in Huo xiang Zheng qi Oral Liquor by partial least squares and near infrared spectrometry of 32 samples from 7 different batches.Correlation coefficients of the best models were 0.9294 for magnolol and 0.8944 honokiol,and the root mean square error of prediction(RMSEP) were 0.36 and 0.26,respectively.By statistical significance test,the results of determination were compared with those of standard methods with no significant difference at 0.05 level,The method has been applied to simultaneous determination of magnolol and honoidol in Hue xiang Zheng qi Oral Liquor with satisfactory results5,Simultaneous Determination of chlorpromazine hydrochloride and promethazine hydrochloride by shortwave Near-Infrared SpectrometryChlorpromazine hydrochloride and promethazine hydrochloride in aqueous solution were studied by near infrared spectroscopy.The partial least square mathematical model for simultaneous determination of chlorpromazine hydrochloride and promethazine hydrochloride in aqueous solution was built by Unscrambler software associating with Near-Infrared Spectroscopy and the corresponding value of the chemical constituents after 10 different spectrum pretreatment.The best model parameters were chosen by the model evaluation,and unknown samples were predicted.using these models.The results showed that the concentration range were 1～13mg·mL-1 for chlorpromazine hydrochloride and promethazine hydrochloride, The correlation coefficients(R) of the mathematical modal were 0.9432 and 0.9670, respectively.The root mean square error of prediction(RMSEP) were 1.05 and 1.11 spectively.