因子分析中变量和样品空间的统一

以空间结构分析为基础，提出了一个统一的变量和样品空间，由此得到因子空间，依据因子空间中变量和样品的相关性，很容易确定样品点群的成因，还讨论了因子分析中变量坐标和样品坐标的概念，指出因子得分不是样品的坐标，因而把因子得分图看作为因子空间坐标图是不合适的。     

新疆哈密红山金矿区样品加工流程实验探讨

新疆哈密地区红山金矿区的样品中，有品位的样品大多含有明金．但含明金的样品又多为难加工的金矿样品，由此带来的测试结果不稳定等问题，严重影响了分析测试质量．笔认为中碎缩分粒度和细碎时间，是影响加工质量的重要因素，而中碎缩分粒度的确定又成为制定合理的样品加工流程的关键．笔采用重砂鉴定和样品加工流程试验相结合的方法，进行综合分析判断后，确定了红山金矿区样品中碎缩分粒度，从而制定了合理的加工流程，保证了加工完毕的样品有较好的代表性和均匀性，进一步保证了测试结果的准确性和重现性．该流程在2003年度红山矿区金矿样品加工中使用，样品双份分析的一次性合格率为98．0％，内检合格率达88．7％，外检合格率达96．8％。达到规范要求．     

均匀色空间中绿色翡翠的色差

采用MPV-Ⅲ型显微光度计测定了32个翡翠样品的可见光吸收光谱，计算了部分样品的三刺激值。在此基础上引入色度学中均匀色空间及色差的概念，通过计算样品NBS值定量分析了不同翡翠样品间的绿色差异。结果表明，色差的定量计算可以反映样品间的真实颜色差别，并且不同于同色异谱指数，可作为绿色翡翠颜色鉴别中一种较为有效的定量方法。     

基于半封闭体系热模拟实验页岩全岩与粉末样品的排烃效率与孔隙演化差异对比

与传统基于粉末样品的模拟实验相比，基于页岩全岩样品的模拟实验能更好地保存岩石微观结构及孔隙特征，结果更接近地质实际，但有关全岩与粉末样品的排烃效率与微观孔隙差异尚无系统的研究。本文利用半封闭体系热模拟实验获取延长组7段页岩全岩圆柱与粉末样品的排烃效率，并利用低压气体吸附实验表征孔隙特征。当R_o从0.61%升至1.68%时，粉末样品和圆柱样品的排烃效率差值最高达32.47%,随后降至3.98%,粉末样品孔隙分形维数从2.46增加至2.53,而圆柱样品分形维数总体稳定。圆柱样品宏孔体积比例整体随着温度的升高而上升，而中孔体积比例则逐渐下降。与粉末样品相比，页岩全岩样品保留了岩石结构，能反映烃类运移排出过程，孔隙演化更具规律性。本研究最终建立了页岩圆柱、粉末样品生-排烃过程与孔隙演化模型，为研究地质情况下页岩排烃效率与孔隙演化提供了新的思路。     

黑龙江省砂金指纹（化学成分）特征

对黑龙江省８４个砂金，７个岩金样品的化学成分进行了研究。通过Ｒ型聚类分析、探讨了不同元素之间相关性及其地质意义。通过Ｑ型聚类分析将所有样品进行分类，探讨了砂金样品与已知岩金样品之间的成因联系，并对砂金的可能原生金源的剥蚀程度进行了估计。     

银-二乙基二硫代氨基甲酸钠法测定铁矿石中砷溶样方式的改进

改进了铁矿石样品溶解方法，尝试用硫-磷混酸溶解铁矿石样品，缩短了分析时间，提高了分析精度。溶解后的样品以银-二乙基二硫代氨基甲酸钠法（Ag—DDTC）用于部级标准物质测定，砷的测定结果与标准值相符；用于碱性矿石如球团样品中砷的分析，多名操作者的测定结果吻合。     

凝析气藏流体样品恢复方法研究

在综合凝析气藏流体相态特性资料及现场测试报告的基础上，总结出凝析气藏流体样品恢复的3种方法：①常规的分离器油气样品在露点压力下配样的样品恢复法；②重质组份添加法配样的样品恢复法；③凝析气藏油环平衡气样品恢复法．结合凝析气藏流体相态特性讨论了此3种样品恢复法的适用性，针对较为特殊的带油环凝析气藏——大张坨凝析气藏，采用第3种方法进行了样品恢复的实例计算，验证了该方法的适用性．     

矿物药交恩西炮制样品中氨基酸成分的研究

通过蒙医矿物交恩西炮制样品中氨基酸各种成分含量的分析，对氨基酸的组成及样品存放后的成分互相存在转化现象进行了研究，实验结果表明，采用酒和酸奶淬交恩西样品，氨基酸含量有明显的差别，存放后的样品，不仅原有的氨基酸含量发生变化，各氨基酸成分还发生互相转化。     

高纯锗γ能谱仪在铀矿地质试样分析中的应用

研究了高纯锗γ能谱仪测定铀矿地质试样中铀、钍、镭、钾的测量条件，解决了高含量样品的测量准确度问题，确定了最佳工作条件，提高了分析精度。经标准物质和生产样品验证，分析结果满足铀矿地质样品分析规范要求。     

矿物药交恩西炮制样品中氨基酸成分的研究

通过蒙医矿物药交恩西炮制样品中氨基酸各种成分含量的分析，对氨基酸的组成及样品存放后的成分互相存在转化现象进行了研究。实验结果表明，采用酒和酸奶淬交恩西样品，氨基酸含量有明显的差别，存放后的样品，不仅原有的氨基酸含量发生变化，各氨基酸成分还发生互相转化     

Hydrothermal fabrication of WO<Subscript>3</Subscript>-modified TiO<Subscript>2</Subscript> crystals and their efficiency in photocatalytic degradation of FCF

WO₃-modified TiO₂ polyscale crystals were fabricated successfully using the hydrothermal technique. The as-prepared samples were characterized using powder X-ray diffraction, scanning electron microscopy, Fourier transform infrared spectroscopy, photoluminescence spectroscopy and UV–vis spectroscopy. The photocatalytic application of these synthesized samples was confirmed by photocatalytic degradation of fast green dye solution under sunlight and UV irradiation. The degradation efficiency was analyzed by measuring the parameters such as percent transmittance, chemical oxygen demand and percent decomposition of the dye solution. It was noted that the photodegradation efficiency of the samples varies with added amounts of WO₃ content. The highest photodegradation efficiency was obtained using 2WT sample where the pace of decomposition was 70.5% under UV light and 81.3% under sunlight.     

A raman spectroscopic study of Al-Si ordering in synthetic magnesium cordierite

A number of previous investigations have examined the ordering behavior of magnesium cordierite using X-ray diffraction, transmission electron microscopy, infrared spectroscopy and solution calorimetry. In the present investigation, one series of samples from the above studies has been examined by Raman spectroscopy. Systematic modifications in the spectra with annealing time at 1,200° C are consistent with a continuous ordering of the average Al/Si distribution from 4 h to at least 64 h, and which may begin earlier. Spectral changes are first definitely observed when the ordered domains are around 100 Å across, suggesting that Raman spectroscopy is sensitive to this distance scale. The spectra of samples annealed at 1,200° C are compared with samples annealed at 1,400°; C where ordering proceeds much faster, and the possible use of Raman spectroscopy in characterization of Al/Si order in cordierite is discussed. Finally, the Raman spectrum of Mg₂Al₄Si₅O₁₈ with a stuffed β-quartz structure has been obtained. Comparison of its spectrum with that of cordierite glass suggests similar structures for both, which seem different to that of disordered cordierite.     

Application of infrared spectroscopy for rapid petroleum source rock evaluation

This paper demonstrates the utility of infrared (IR) spectroscopy for rapid routine analysis of rock extracts for the purpose of evaluating the composition of petroleum generated in any given sedimentary sequence penetrated during exploratory drilling. Specifically, ratios of the areas of the IR absorption bands (obtained by planimetry) have been used to estimate both the quality and thermal maturity of the organic matter in the corresponding rock samples. Based on the cross-plots of some of the ratios of the areas of the IR absorption bands, evolution pathways which group the organic matter into source related groups have been proposed.     

一种翡翠的仿制品透辉石微晶玻璃的宝石学特征

针对市场上出现的一种外观酷似翡翠的透辉石微晶玻璃,利用常规宝石学检测仪器、X射线粉末衍射和红外光谱等测试方法,对该材料样品的宝石学特征、物相组成及谱学特征进行了初步研究。结果显示,在宝石显微镜下透辉石微晶玻璃显示特征的放射状晶花,具球晶结构;X射线粉末衍射分析表明,其主要物相为透辉石和玻璃质;红外光谱分析显示,该样品的谱学特征与翡翠的红外光谱有较大的差异。     

Non-destructive infrared analyses: a method for provenance analyses of sandstones

Infrared spectroscopy (IR spectroscopy) is commonly applied in the laboratory for mineral analyses in addition to XRD. Because such technical efforts are time and cost consuming, we present an infrared-based mobile method for non-destructive mineral and provenance analyses of sandstones. IR spectroscopy is based on activating chemical bonds. By irradiating a mineral mixture, special bonds are activated to vibrate depending on the bond energy (resonance vibration). Accordingly, the energy of the IR spectrum will be reduced thereby generating an absorption spectrum. The positions of the absorption maxima within the spectral region indicate the type of the bonds and in many cases identify minerals containing these bonds. The non-destructive reflection spectroscopy operates in the near infrared region (NIR) and can detect all common clay minerals as well as sulfates, hydroxides and carbonates. The spectra produced have been interpreted by computer using digital mineral libraries that have been especially collected for sandstones. The comparison of all results with XRD, RFA and interpretations of thin sections demonstrates impressively the accuracy and reliability of this method. Not only are different minerals detectable, but also differently ordered kaolinites and varieties of illites can be identified by the shape and size of the absorption bands. Especially clay minerals and their varieties in combination with their relative contents form the characteristic spectra of sandstones. Other components such as limonite, hematite and amorphous silica also influence the spectra. Sandstones, similar in colour and texture, often can be identified by their characteristic reflectance spectra. Reference libraries with more than 60 spectra of important German sandstones have been created to enable entirely computerized interpretations and identifications of these dimension stones. The analysis of infrared spectroscopy results is demonstrated with examples of different sandstones used as dimension stones. All analyses have been done with the “portable infrared mineral analyser” (PIMA) of Integrated Spectronics Pty Ltd. at the Bundesanstalt für Geowissenschaften und Rohstoffe in Berlin. This spectrometer has been designed to be light, portable and easy to handle. Investigations can be performed without any sample preparation for complete buildings as well as at small samples with diameters up to about one centimeter. Analyses of pulverized samples and granules are also possible. Consequently, infrared reflectance spectroscopy provides a reliable working, non-destructive technique to identify and characterize sandstones used for buildings and monuments.     

State of water molecules and silanol groups in opal minerals: a near infrared spectroscopic study of opals from Slovakia

Recently, near infrared spectroscopy in combination with double derivative technique has been effectively used by Christy (Vib Spectrosc 54:42–49, 2010) to study and differentiate between free and hydrogen bonded silanol groups on silica gel surface. The method has given some insight into the type of functionalities, their location in silica gel samples, and the way the water molecules bind onto the silanol groups. The important information in this respect comes from the overtones of the OH groups of water molecules hydrogen-bonded to free silanol groups, and hydrogen-bonded silanol groups absorbing in the region 5,500–5,100 cm⁻¹. Chemically, opal minerals are hydrated silica and the same approach was adapted to study the state of water molecules, silanol functionalities, and their locations in opal samples from Slovakia. Twenty opal samples classified into CT and A classes and one quartz sample were used in this work. The samples were crushed using a hydraulic press and powderized. Each sample was then subjected to evacuation process to remove surface-adsorbed water at 200°C, and the near infrared spectrum of each sample was measured using a Perkin Elmer NTS FT-NIR spectrometer equipped with a transflectance accessory and a DTGS detector. The samples were also heated to 750°C to remove the hydrogen-bonded silanol groups on the surface to reveal their locality. Second derivative profiles of the near infrared reflectance spectra were obtained using the instrument’s software and used in the detailed analysis of the samples. The analysis of the near infrared spectra and their second derivative profiles had the aim in finding relationships between the surface chemical structure and the classification of opal samples. The dry opal samples were also tested for their surface adsorption effectivity toward water molecules. The results indicate that the opal samples contain (1) surface-adsorbed water, (2) free and hydrogen-bonded silanol groups on the surface, (3) trapped water molecules in the bulk, and (4) free and hydrogen-bonded silanol groups in the cavity surfaces in the bulk. A part of the water molecules in the bulk of opal minerals are found as free molecules and the rest are found in hydrogen-bonded state to either free or vicinal or geminal silanol groups.     

Spectral fingerprinting of soil organic matter composition

Large scale environmental monitoring schemes would benefit from accurate information on the composition of soil organic matter (SOM), but so far routine procedures for describing SOM composition remain a chimera. Here, we present the initial assessment of a two step strategy for expeditious determination of SOM composition that involves: (i) building infrared fingerprints from near and mid infrared spectroscopies, two rapid and cheap yet reliable technologies; and (ii) calibrating such infrared fingerprints with multivariate chemometrics from a molecular mixing model based on the more expensive and time consuming ¹³C nuclear magnetic resonance technique, which discriminates five biochemical components: carbohydrate, protein, lignin, lipid and black carbon. We show fair to excellent predictive ability of the calibrated infrared fingerprints for four out of these five biochemical components, with cross-validated ratios of performance to inter-quartile distance from 3.2 to 8.3, on a small set of 23 soil samples with a wide range of organic carbon content (12–500 g/kg). Multivariate calibration models were highly selective (<2% of infrared data were used for all models). However, the specificity to one particular biochemical component of the infrared wavebands automatically selected by each model was relatively low, except for lipid. Achieving direct predictions of SOM composition on unknown soil samples with infrared spectroscopy alone will require further independent validation and a larger number of samples. Overall, the implementation of our strategy at a broader scale, based on available ¹³C nuclear magnetic resonance soil libraries, could provide a cost effective solution for the routine assessment of SOM composition.     

Beta track autoradiography and infrared spectroscopy bearing on the solubility of CO2 in albite melt at 2 GPa and 1450° C

Albite glasses with 0.5–2.0 wt.% CO₂ synthesized at 2 GPa and 1450° C, previously analyzed by beta track autoradiography (Tingle 1987), have been analyzed by infrared spectroscopy. Values of CO₂ concentration determined by the beta track technique are 10–50% greater than the amount of CO₂ added to the sample. Values determined by infrared spectroscopy match the loaded CO₂ contents, substantiating the existence of a previously unrecognized error in the beta track technique. Concentrations, and hence solubilities, in albite determined by infrared spectroscopy are more accurate than those determined by beta track autoradiography. Values obtained by the beta track technique for diopside are 10% lower than the loaded CO₂ contents (Tingle 1987) and suggest that the systematic error may be dependent on composition and/or density.     

煤红外光谱的精细解析及其煤化作用机制

应用傅立叶红外光谱(FTIR)分析技术,采用计算机曲线拟合方法对红外光谱进行分峰处理,通过对自然演化系列和人工模拟实验系列样品的研究,定量分析了不同煤化程度煤的红外光谱特征。研究表明,煤的红外光谱在一定程度上可以定量表征煤化作用程度。含氧基团和烷基侧链随煤化程度的增高以不同的速度发生脱落,且脱落的速度具有明显的阶段性:羧基的减少主要发生在R_{max为0.5%之前,但可以持续到肥煤阶段;脂肪基团的脱落主要发生在沥青化作用阶段内,并导致生成大量的烃类,沥青化作用之前发生的脂肪基团的脱落是煤的未熟和低熟油形成的主要原因;在沥青化阶段之后的高演化阶段,煤中的烷基侧链已经脱落殆尽,芳环缩合程度明显提高。红外光谱的分峰技术和定量,为精细解析煤的结构特征和煤化作用研究提供了一种新的方法。}      

红外技术的发展

介绍了常见红外技术的应用，如红外光谱法、红外热像仪、光纤技术等，探讨了红外检测仪的类型和检测原理。