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.     

Field methods for amending marine sediment with activated carbon and assessing treatment effectiveness

Previous laboratory studies have shown reductions in PCB bioavailability for sediments amended with activated carbon (AC). Here we report results on a preliminary pilot-scale study to assess challenges in scaling-up for field deployment and monitoring. The goals of the preliminary pilot-scale study at Hunters Point Shipyard (San Francisco, USA) were to (1) test the capabilities of a large-scale mixing device for incorporating AC into sediment, (2) develop and evaluate our field assessment techniques, and (3) compare reductions in PCB bioavailability found in the laboratory with well-mixed systems to those observed in the field with one-time-mixed systems. In this study we successfully used a large-scale device to mix 500kg of AC into a 34.4m(2) plot to a depth of 1ft, a depth that includes the majority of the biologically active zone. Our results indicate that after 7 months of AC-sediment contact in the field, the 28-day PCB bioaccumulation for the bent-nosed clam, Macoma nasuta, field-deployed to this AC-amended sediment was approximately half of the bioaccumulation resulting from exposure to untreated sediment. Similar PCB bioaccumulation reductions were found in laboratory bioassays conducted on both the bivalve, M. nasuta and the estuarine amphipod, Leptocheirus plumulosus, using sediment collected from the treated and untreated field plots one year after the AC amendment occurred. To further understand the long-term effectiveness of AC as an in situ treatment strategy for PCB-contaminated sediments under field conditions, a 3-year comprehensive study is currently underway at Hunters Point that will compare the effectiveness of two large-scale mixing devices and include both unmixed and mixed-only control plots.     

Survival of endospores of Bacillus subtilis on spacecraft surfaces under simulated martian environments: implications for the forward contamination of Mars

Experiments were conducted in a Mars simulation chamber (MSC) to characterize the survival of endospores of Bacillus subtilis under high UV irradiation and simulated martian conditions. The MSC was used to create Mars surface environments in which pressure (8.5 mb), temperature (-80, -40, -10, or +23 degrees C), gas composition (Earth-normal N2/O2 mix, pure N2, pure CO2, or a Mars gas mix), and UV-VIS-NIR fluence rates (200-1200 nm) were maintained within tight limits. The Mars gas mix was composed of CO2 (95.3%), N2 (2.7%), Ar (1.7%), O2 (0.2%), and water vapor (0.03%). Experiments were conducted to measure the effects of pressure, gas composition, and temperature alone or in combination with Mars-normal UV-VIS-NIR light environments. Endospores of B. subtilis, were deposited on aluminum coupons as monolayers in which the average density applied to coupons was 2.47 x 10(6) bacteria per sample. Populations of B. subtilis placed on aluminum coupons and subjected to an Earth-normal temperature (23 degrees C), pressure (1013 mb), and gas mix (normal N2/O2 ratio) but illuminated with a Mars-normal UV-VIS-NIR spectrum were reduced by over 99.9% after 30 sec exposure to Mars-normal UV fluence rates. However, it required at least 15 min of Mars-normal UV exposure to reduce bacterial populations on aluminum coupons to non-recoverable levels. These results were duplicated when bacteria were exposed to Mars-normal environments of temperature (-10 degrees C), pressure (8.5 mb), gas composition (pure CO2), and UV fluence rates. In other experiments, results indicated that the gas composition of the atmosphere and the temperature of the bacterial monolayers at the time of Mars UV exposure had no effects on the survival of bacterial endospores. But Mars-normal pressures (8.5 mb) were found to reduce survival by approximately 20-35% compared to Earth-normal pressures (1013 mb). The primary implications of these results are (a) that greater than 99.9% of bacterial populations on sun-exposed surfaces of spacecraft are likely to be inactivated within a few tens of seconds to a few minutes on the surface of Mars, and (b) that within a single Mars day under clear-sky conditions bacterial populations on sun-exposed surfaces of spacecraft will be sterilized. Furthermore, these results suggest that the high UV fluence rates on the martian surface can be an important resource in minimizing the forward contamination of Mars.     

Space-time visualization and analysis in the Cancer Atlas Viewer

This article describes the Cancer Atlas Viewer: free, downloadable software for the exploration of United States cancer mortality data. We demonstrate the software by exploring spatio-temporal patterns in colon cancer mortality rates for African-American and white females and males in the southeastern United States over the period 1970–1995. We compare the results of two cluster statistics: the local Moran and the local G*, through time. Overall, the two statistics reach similar conclusions for most locations. Where they disagree reveals functional differences in the kinds of local spatial variation to which the statistics are sensitive and identifies some interesting patterns in the data. There are only two persistent clusters of colon cancer mortality through time, and these are clusters of low values.This project was funded by grant CA92669 from the National Cancer Institute to BioMedware, Inc. The perspectives stated in this article are those of the authors and do not necessarily represent the official views of the National Cancer Institute. Constructive criticism from Heidi Durbeck of BioMedware, Peter Rogerson of SUNY-Buffalo, and three anonymous reviewers helped us improve the interpretation and presentation of these results.     

U.K.USAGE OF CHEMOMETRICS AND ARTIFICIAL INTELLIGENCE IN QSAR ANALYSIS

A survey of members of the U.K.QSAR Discussion Group has been made to determine the extent ofuse and development of chemometric and artificial intelligence(AI)methods in the analysis ofmultivariate quantitative structure-activity relationship(QSAR)data in the U.K.Chemometric methodswere found to be well established in both industrial and educational establishments and there wassignificant method development occurring.AI methods were not employed to any great extent and thegeneral level of interest in these techniques was low compared to chemometric methods.A requirementfor more education in multivariate statistical methods and regression methods was indicated.A need fora user-friendly,comprehensive,commercially available multivariate statistical package containingmultivariate stability testing and regression diagnostic methods was identified.     

水土界面上的金属反应

土壤重污染会进一步污染水体,对土壤生物和植物生长不利,而且会把这些重金属引入食物链中,天然源和污染源金属的长期生物效力和运移性到决于从固体土壤中解吸到土壤溶液的能力,评述了土壤中金属解吸过程研究的现状,天然的和添加的金属从土壤中的解吸量随土遥ｐＨ值增加而降低,对金属解吸动力学的研究表明,金属解吸速度也随着土壤ｐＨ值的升高和接触时间的增加而降低。     

Approaches to the simulation of unconfined flow and perched groundwater flow in MODFLOW

Various approaches have been proposed to manage the nonlinearities associated with the unconfined flow equation and to simulate perched groundwater conditions using the MODFLOW family of codes. The approaches comprise a variety of numerical techniques to prevent dry cells from becoming inactive and to achieve a stable solution focused on formulations of the unconfined, partially-saturated, groundwater flow equation. Keeping dry cells active avoids a discontinuous head solution which in turn improves the effectiveness of parameter estimation software that relies on continuous derivatives. Most approaches implement an upstream weighting of intercell conductance and Newton-Raphson linearization to obtain robust convergence. In this study, several published approaches were implemented in a stepwise manner into MODFLOW for comparative analysis. First, a comparative analysis of the methods is presented using synthetic examples that create convergence issues or difficulty in handling perched conditions with the more common dry-cell simulation capabilities of MODFLOW. Next, a field-scale three-dimensional simulation is presented to examine the stability and performance of the discussed approaches in larger, practical, simulation settings.