EXPERIMENTAL DESIGN IN CHEMOMETRICS

Chemometrics is defined as the application of mathematical and statistical methods to chemical systems.Systems theory is seen to be useful for organizing and categorizing the inputs to and outputs fromchemical systems.Advances in measurement science in the 1950s and 1960s,particularly in analyticalchemistry,created a need for a multivariate approach to data analysis.Early chemometrics emphasizedthe use of structure-finding methods for existing data sets.In many instances,data sets can be obtainedfrom designed experiments.Such data sets are more likely to contain the desired information and the datacan usually be acquired at less cost.Renewed interest in statistical process control will provide many new,more robust data sets in the future.     

Dynamic Mechanism of Migmatization in the Dabie Complex, Northeastern Hubei, China

On the basis of the detailed field work, compositions and contents of plagioclase and K - feldspar,determination of ordering degree, statistical analysis of plagioclase elongation index, mass-balance calculation and mineral spatial distribution and geochemistry, it is concluded that the migmatites in the Dabie complex are characterized by the presence of thermocenters. There are regular changes in mineral character in the migmatites from the centers outwards. The dominant genetic mechanism is anatexis and metasomatism, whose intensities decrease from the centers outwards. Finally, according to the simulated experiment on Liesegang' s rings and non-linear dynamics (dissipative structure theory), the dynamic mechanism of migmatization is profoundly expouded as consisting of the early-stage metasomatism induced by the thermal anomaly, the cardinal-stage anatexis induced by the early-stage matasomatism and finally the last-stage post-anatexis metasomatism.     

中国大陆科学钻探主孔0-4000m岩心的裂变径迹年龄测定

对中国大陆科学钻探（CCSD）主孔0～4000的岩心样进行了裂变径迹年龄测定。在不同深度共测定了38个样品的磷灰石裂变径迹年龄，磷灰石的裂变径迹年龄数据分布在98．6-3．2Ma之间，年龄值的变化规律总体上是随钻孔深度的增加而逐渐减少，地表样的磷灰石裂变径迹年龄是87．1Ma，至3899m深处则为3．2Ma，基于磷灰石中裂变径迹的退火特征，反映出地壳温度随深度的增加而增加的规律。年龄值随深度的变化，也有若干波动，尤其是1550～2450m之间的这部分岩心，在年龄随深度变化的趋势上是不连续的，这部分岩体可以认为是一个重要的构造作用带。根据年龄一深度关系和约束径迹长度的分布特征，对超高压变质岩体的后期折返机制进行了探讨。     

变质流体的溶液化学

变质流体中载有重要的溶解物质，这些溶解物不但在交代作用过程中起着重要作用，而且还影响着固相平衡。岩石中的某些组分（如氧化硅），虽溶于水但却不能形成络合物，即便在有附加配位体的情况下也是如此。大多数阳离子的浓度主要取决于络合配位体的有效性。尽管氯化物是配位体中最重要的成员，但对某些金属而言，那些较次要的配位体却更为有效。     

The distribution and relative toxic potential of organic chemicals in a PCB contaminated bay

For reliable monitoring of environmental improvement, the PCB contaminated bay Orserumsviken on Sweden's Baltic coast was investigated prior to remediation. We examined PCB congener patterns and the relative toxic potential of PCBs in extracts of three matrices: bottom sediment, settling particulate matter and the dissolved phase (obtained from semi-permeable membrane devices). Congener patterns were similar in all matrices. Three fractions were isolated from the extracts: (1) aliphatic and monocyclic aromatic compounds (MAC-fraction), (2) dicyclic aromatic compounds (DAC-fraction), including PCBs, and (3) polycyclic aromatic compounds (PAC-fraction), including PAHs. Total extracts and fractions were injected into newly fertilised rainbow trout eggs. At larval stage, hepatic EROD activities were quantified. Though high, the PCB contamination could explain only an estimated 1-5% of the total EROD induction. The order of EROD induction potential was: total extract > PAC-fraction > DAC-fraction > MAC-fraction in all matrices, suggesting that in Orserumsviken PACs made a larger contribution to the EROD induction potential than PCBs and other DACs.     

Human-Environment Patterns of Metropolitan Spatial Restructuring:Atlanta,Georgia and Shanghai,PRC,1950-2000

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A TEST OF SIGNIFICANCE FOR PARTIAL LEAST SQUARES REGRESSION

Partial least squares (PLS) regression is a commonly used statistical technique for performingmultivariate calibration, especially in situations where there are more variables than samples. Choosingthe number of factors to include in a model is a decision that all users of PLS must make, but iscomplicated by the large number of empirical tests available. In most instances predictive ability is themost desired property of a PLS model and so interest has centred on making this choice based on aninternal validation process. A popular approach is the calculation of a cross-validated r~2 to gauge howmuch variance in the dependent variable can be explained from leave-one-out predictions. Using MonteCarlo simulations for different sizes of data set, the influence of chance effects on the cross-validationprocess is investigated. The results are presented as tables of critical values which are compared againstthe values of cross-validated r~2 obtained from the user's own data set. This gives a formal test forpredictive ability of a PLS model with a given number of dimensions.