矿物近红外光谱信息提取及应用研究
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摘要
论文对矿物近红外光谱信息提取及应用开发进行了研究,阐明了近红外光谱分析原理及矿物吸收机理,研究了常见矿物近红外光谱特征,以层状硅酸盐矿物为研究对象,建立了蒙脱石、绢云母、绿泥石等矿物配制组合近红外光谱定量标准模型,高岭石、埃洛石红外光谱及X 衍射分析标定标准模型。
提出了以光谱吸收特征参数为统计变量的多元回归、逐步回归矿物定量分析方法。
应用相关分析方法计算样品原始曲线与标准定量分析模型曲线组中每条曲线的相关系数,求得的相关系数最大者为匹配输出分析结果的矿物定量分析方法。
探讨了以蚀变矿物近红外光谱定量研究为基础的金矿化有利度估计模型和废弃物煤矸石资源转化评价模型。
本研究为近红外光谱信息提取及矿物成分定量化提供了切实可行的方法,为近红外光谱分析技术的发展和实际应用提供了新的方向和途径。
Near-Infrared Spectroscopy (NIRS) would occur when there were absorption
due to overtone and combination bands originating from fundamental molecules vibrations. The spectrum includes information mainly to C-H、N-H、S-H and O-H groups in compound. Modern NIRS analysis technology are composed of infrared spectrometer, Chemometrics software and applications model. Compared to traditional methods, NIRS technology has a lot of advantages. The advantages includes it need no pretreatment to the sample, no chemistry reagent.It can fulfill measurement in a few seconds, does no harm to the sample, makes no pollution to the sample and environment. The penetrability of the infrared spectrum is very strong, its energy is lower than visible lights, and thus it does no harm to human body. In a word, the NIRS analysis technology has the characteristic of high efficient, low expenditure, and no pollution. The majority of minerals have vibrant absorption in infrared band. Infrared spectrometer allows identification of minerals whose spectrum is alternative. So NIRS analytical instrument can fulfill distinguishment between most minerals in the open field, it is especially efficient for minerals that are rich in water. There is series of puzzles in NIRS analytic Technology. The key of the technology is that the near-Infrared spectrum, as the sources of information, have low effective information and to analyze the complex samples with NIRS is to extract slender information from complicated, overlapping, alternant spectrum. So extracting effective information from NIR spectrum and optimizing the original spectrum data are crucial to develop ideal mathematical model in NIRS. This paper, combined with Chinese geologic investigation item“The study of the field minerals NIRS analysis method and development of instrument”, “The study of applications calcineed kaolin resource in coal measures strata in Jilin”(item number:3J101093401) and Jilin university innovation fund item“The study of the soil environment Near-Infrared detection information analysis system in situ”,
taking layer silicates minerals as the object of study, uses signals analysis method and data analysis theory to extract characteristic information from NIR spectrum. The aims of the study are to offer methods to solve several questions about mineral analysis and its application. The main methods and results of this paper are: 1.The NIR spectral features of major minerals, which have molecule of H2O, Al-OH and Mg-OH groups in the compound, were systematic summarized after the NIRS analytic principle, absorption principle of electronic processes and vibration processes were briefly addressed. Then drawn the conclusion that distinguishing the peak position of the spectrum absorption is an important method for identifying minerals. 2.Collecting representative spectrum of different content layer silicates samples with high distinguishable scanner. The original spectrum with abundant information is obtained. montronite, sericite, gaolinite and halloysite were used as the analytical samples for the model. NIRS quantitative model was set up by compounds comprise of montronite and sericite which were constituted by different percentages.NIR standard models of gaolinite and halloysite were set up by the results analyzed by IR and XRD methods. 3. Montronite and Sericite compound Samples that are mixed up of different percentages are used in the study. The NIR spectrum information extracted from the compound (include the position, depth, area and symmetrical degree of the peak spectrum) are used to optimize original data. By the characteristic parameter based on the spectrum information, this paper also advanced and established regression analysis,stepwise regression analysis mathematical model. The paper also addressed actual effect of the method. 4. Using correlation analysis technology to calculate forecasted correlation
提出了以光谱吸收特征参数为统计变量的多元回归、逐步回归矿物定量分析方法。
应用相关分析方法计算样品原始曲线与标准定量分析模型曲线组中每条曲线的相关系数,求得的相关系数最大者为匹配输出分析结果的矿物定量分析方法。
探讨了以蚀变矿物近红外光谱定量研究为基础的金矿化有利度估计模型和废弃物煤矸石资源转化评价模型。
本研究为近红外光谱信息提取及矿物成分定量化提供了切实可行的方法,为近红外光谱分析技术的发展和实际应用提供了新的方向和途径。
Near-Infrared Spectroscopy (NIRS) would occur when there were absorption
due to overtone and combination bands originating from fundamental molecules vibrations. The spectrum includes information mainly to C-H、N-H、S-H and O-H groups in compound. Modern NIRS analysis technology are composed of infrared spectrometer, Chemometrics software and applications model. Compared to traditional methods, NIRS technology has a lot of advantages. The advantages includes it need no pretreatment to the sample, no chemistry reagent.It can fulfill measurement in a few seconds, does no harm to the sample, makes no pollution to the sample and environment. The penetrability of the infrared spectrum is very strong, its energy is lower than visible lights, and thus it does no harm to human body. In a word, the NIRS analysis technology has the characteristic of high efficient, low expenditure, and no pollution. The majority of minerals have vibrant absorption in infrared band. Infrared spectrometer allows identification of minerals whose spectrum is alternative. So NIRS analytical instrument can fulfill distinguishment between most minerals in the open field, it is especially efficient for minerals that are rich in water. There is series of puzzles in NIRS analytic Technology. The key of the technology is that the near-Infrared spectrum, as the sources of information, have low effective information and to analyze the complex samples with NIRS is to extract slender information from complicated, overlapping, alternant spectrum. So extracting effective information from NIR spectrum and optimizing the original spectrum data are crucial to develop ideal mathematical model in NIRS. This paper, combined with Chinese geologic investigation item“The study of the field minerals NIRS analysis method and development of instrument”, “The study of applications calcineed kaolin resource in coal measures strata in Jilin”(item number:3J101093401) and Jilin university innovation fund item“The study of the soil environment Near-Infrared detection information analysis system in situ”,
taking layer silicates minerals as the object of study, uses signals analysis method and data analysis theory to extract characteristic information from NIR spectrum. The aims of the study are to offer methods to solve several questions about mineral analysis and its application. The main methods and results of this paper are: 1.The NIR spectral features of major minerals, which have molecule of H2O, Al-OH and Mg-OH groups in the compound, were systematic summarized after the NIRS analytic principle, absorption principle of electronic processes and vibration processes were briefly addressed. Then drawn the conclusion that distinguishing the peak position of the spectrum absorption is an important method for identifying minerals. 2.Collecting representative spectrum of different content layer silicates samples with high distinguishable scanner. The original spectrum with abundant information is obtained. montronite, sericite, gaolinite and halloysite were used as the analytical samples for the model. NIRS quantitative model was set up by compounds comprise of montronite and sericite which were constituted by different percentages.NIR standard models of gaolinite and halloysite were set up by the results analyzed by IR and XRD methods. 3. Montronite and Sericite compound Samples that are mixed up of different percentages are used in the study. The NIR spectrum information extracted from the compound (include the position, depth, area and symmetrical degree of the peak spectrum) are used to optimize original data. By the characteristic parameter based on the spectrum information, this paper also advanced and established regression analysis,stepwise regression analysis mathematical model. The paper also addressed actual effect of the method. 4. Using correlation analysis technology to calculate forecasted correlation
引文
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[3] Herschel W. Investigation of the Powers of the smatic Colours to heat and illuminate Objects;with Remarks that prove the diferent Refrangibility of radiant Heat. To which is added an Inquiry into the Method of viewing the Sun advantageously with Telescopes of large Apertures and high magnifying Powers,Phil-osophical Transactions, 1800, 90:255-326
[4] Abney W, Festing, E. R. On the Influence of the Atomic Grouping in the Molec-ules of Organic Bodies on their Absorption in the hrfia-Red Region of the Spectrum, Philosophical Transactions, 1881, 172: 887
[5] F.S.Brackett. Proc. Nafl. Acad. Sci. 1928,14:857
[6] W Kaye. Theory and principles of near infrared spectroscopy, Spectrochim Acta, 1955, 7:181
[7] Ben-Gera I., K.H. Norris. Direct spectrophotometric determination of fat and moisture in meat products, Journal Food Science, 1968, 33:64
[8] 梁逸曾,俞汝勤.分析化学手册第十分册一化学计量学,北京:化学工业出版社,2000, 207-211
[9] Bitmer A., Marbach R., Heise H. M. Multivariate Calibration for Protein, Cholesterol and Triglycerides in Human Plasma Using Short-Wave Near Infrared Spectrometry,Journal of Molecular Structure, 1995, 349: 341-344
[10] Mark R. Robinson, Noninvasive glucose monitoring in diabetic patient: a preliminary evaluation, Clinical Chemistry, 1992, 38 (9): 1618-1622
[11] Shengtian Pan, Hoeil Chung, Mark A.Amold. Near-Infrared spectroscopic measurement of physiological glucose level in variable matrics of protein and triglycerides, Anal.Chem., 1996,68(7):1124-1135
[12] 袁洪福,陆婉珍.近红外光谱分析技术正在快速进入石油化工领域,石油炼制与化工, 1998, 29(9):47-50
[13] Kim Minjin, Lee Young-Hak, Han Chonghun. Real-time classification of petroleum products using near-infrared spectra, Computers and
Chemical Engineering, 2000, 24 (2):513-517
[14] Aske Narve, Kallevik Harald, Sjoblom Johan. Water-in-crude oil emulsion stability studied by critical electric field measurements. Correlation to physico-chemical parameters and near-infrared spectroscopy, Journal of Petroleum Science and Engineering, 2002, 36 (1):1-17
[15] Mc Caig, T.N. Extending the use of visible/near-infrared reflectance spectrophotometers to measure color of food and agricultural products, Food Research International, 2002,35(g):731-736
[16] De Boever J. L,Cotyn B.Q, De Brabander D. L,et al. Prediction of the feeding value of grass silages by chemical parameters, in vitro digestibility and near-infrared reflectance spectroscopy, Animal Feed Science and Technology, 1996, 60 (1): 103-115
[17] Woo, Young-Ah, Kim. Hyo-Jin, Cho. Jung Hwan. Identification of Herbal Medicines Using Patern Recognition Techniques with Near-Infrared Reflectance Spectra, MicrochemicalJournal, 1999, 63(1): 61-70
[18] Woo, Young-Ah, Kim. Hyo-Jin, Cho. Jung Hwan. Discrimination of herbal medicines according to geographical origin with near infrared reflectance spectroscopy and pattern recognition techniques, Journal of Pharmaceutical and Biomedical Analysis, 1999, 21 (2): 407-413
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