Free energy surface reconstruction from umbrella samples using Gaussian process regression II: Multiple collective variables

We demonstrate how a prior assumption of smoothness can be used to enhance the reconstruction of free energy profiles from multiple umbrella sampling simulations using the Bayesian Gaussian process regression approach. The method we derive allows the concurrent use of histograms and free energy gradients and can easily be extended to include further data. In Part I we review the necessary theory and test the method for one collective variable. We demonstrate improved performance with respect to the weighted histogram analysis method and obtain meaningful error bars without any significant additional computation. In Part II we consider the case of multiple collective variables and compare to a reconstruction using least squares fitting of radial basis functions. We find substantial improvements in the regimes of spatially sparse data or short sampling trajectories. A software implementation is made available on www.libatoms.org.

Variables affecting melanoidins removal from molasses wastewater by coagulation/flocculation

Coagulation/flocculation process was applied in the polishing treatment of molasses wastewater on a bench-scale. Important operating variables, including coagulant type and dosage, solution pH, rapid mixing conditions as well as the type and dosage of polyeletrolytes were investigated based on the maximum removal efficiencies of chemical oxygen demand (COD) and color, residual turbidity and settling characteristics of flocs. HPSEC was utilized to evaluate the removal of molecular weight fractions of melanoidins-dominated organic compounds. Experimental results indicate that ferric chloride was the most effective among the conventional coagulants, achieving 89% COD and 98% color eliminations; while aluminum sulfate was the least effective, giving COD and color reductions of 66% and 86%, respectively. In addition to metal cations, counter-ions exert significant influence on the coagulation performance since Cl--based metal salts attained better removal efficiency than SO42--based ones at the optimal coagulant dosages. Coagulation of molasses effluent is a highly pH-dependent process, with better removal efficiency achieved at lower pH levels. Rapid mixing intensity, rather than rapid mixing time, has relatively strong influence on the settling characteristics of flocs formed. Lowering mixing intensity resulted in increasing settling rate but the accumulation of floating flocs. When used as coagulant aids, synthetic polyelectrolytes showed little effects on the improvement in organic removal. On the other hand, cationic polyacrylamide was observed to substantially enhance the settleability of flocs as compared to anionic polyacrylamide. The effects of rapid mixing conditions and polymer flocculants on the coagulation performance were discussed. (C) 2009 Elsevier B.V. All rights reserved.

Influence of environmental variables on macroinvertebrates in a macrophyte-dominated Chinese lake, with emphasis on the relationships between macrophyte heterogeneity and macroinvertebrate patterns

The benthic community structure in Baoan Lake was examined in relation to lake water physicochemical characteristics and biological parameters. Seventy macroinvertebrate taxa were identified, and mollusks constituted the dominant group and accounted for more than 80% of the total abundance. Assemblages were composed mainly of scrapers (81.5%) and collector-gatherers (roughly 10%). Three plant variables (richness, total cover, and total biomass) were strongly correlated with the faunal gradient (p<0.05). Other predicator variables were Cl-, SiO2, and chemical oxygen demand. Because of the importance of macrophytes in structuring benthic assemblage in this lentic system, the spatial heterogeneity of macrophytes also influenced the pattern of macroinvertebrates. Seven lake regions were uniquely characterized according to primary macrophyte composition and biomass. There were significant differences for macroinvertebrate taxa richness, abundance, and biodiversity among the seven macrophyte regions.

Structure of macrozoobenthos of the East Dongting nature reserve, with emphasis on relationships with environmental variables

Ecological survey of macrozoobenthos assemblages was carried out at 32 sites in the East Dongting Nature Reserve, located in the northern region of the East Dongting Lake in the middle basin of the Yangtze River, China. All total 51 taxa including 18 oligochaetes, 15 mollusks, 14 insects and four other animals were recorded. Mollusks composed the dominant group and accounted for more than 70% of the total abundance. Assemblages were composed mainly of scrapers (66.7%) and collector-gatherers (nearly 20%), and to a lesser extent collector-filterers (roughly 12%), predators (ca. 7%), and shredders (ca. 6%). Two-way indicator species analysis, detrended correspondence, and canonical correspondence analysis (CCA) were employed to identify the relationships between macrozoobenthos assemblages and environmental variables. Thirty-two sites were separated into four site groups based on composition and relative abundance of benthic macroinvertebrates. CCA detected that water depth, pH, conductivity, SiO2, total nitrogen, total phosphorus, alkalinity, hardness, and Ca2+, were significant environmental factors influencing the pattern of macozoobenthos. In this minimal subset, water depth, pH, alkalinity and hardness were the most influential variables.

A 16-term error model based on linear equations of voltage and current variables

Formulation of a 16-term error model, based on the four-port ABCD-matrix and voltage and current variables, is outlined. Matrices A, B, C, and D are each 2 x 2 submatrices of the complete 4 x 4 error matrix. The corresponding equations are linear in terms of the error parameters, which simplifies the calibration process. The parallelism with the network analyzer calibration procedures and the requirement of five two-port calibration measurements are stressed. Principles for robust choice of equations are presented. While the formulation is suitable for any network analyzer measurement, it is expected to be a useful alternative for the nonlinear y-parameter approach used in intrinsic semiconductor electrical and noise parameter measurements and parasitics' deembedding.

The mean value concept in mono-linear regression of multi-variables and its application to trace studies in geosciences

IEECAS SKLLQG

Selection for variables in quantitative structure-activity/property relationship studies - Comparison between methods of orthogonal descriptors and leaps-and-bounds regression analysis

In this paper, the comparison of orthogonal descriptors and Leaps-and-Bounds regression analysis is performed. The results obtained by using orthogonal descriptors are better than that obtained by using Leaps-and-Bounds regression for the data set of nitrobenzenes used in this study. Leaps-and-Bounds regression can be used effectively for selection of variables in quantitative structure-activity/property relationship(QSAR/QSPR) studies. Consequently, orthogonalisation of descriptors is also a good method for variable selection for studies on QSAR/QSPR.

Surface sediment diatoms from the western Pacific marginal seas and their correlation to environmental variables

Diatom data of 192 surface sediment samples from the marginal seas in the western Pacific together with modern summer and winter sea surface temperature and salinity data were analyzed. The results of canonical correspondence analysis show that summer sea-surface salinity (SSS) is highly positively correlated with winter SSS and so is summer sea-surface temperature (SST) with winter SST. The correlations between SSSs and SSTs are less positively correlated, which may be due to interactions of regional current pattern and monsoon climate. The correlations between diatom species, sample sites and environmental variables concur with known diatom ecology and regional oceanographic characters. The results of forward selection of the environmental variables and associated Monte Carlo permutation tests of the statistical significance of each variable suggest that summer SSS and winter SST are the main environmental factors affecting the diatom distribution in the area and therefore preserved diatom data from down core could be used for reconstructions of summer SSS and winter SST in the region.

Sleep-disordered breathing and orthodontic variables in children-Pilot study

Introduction: Sleep Disordered Breathing (SDB) is a highly prevalent condition associated with orofacial and dentofacial characteristics.Objective: the aim of this study was to verify the association of dental malocclusion, molar relationship, crossbite, open bite, overjet, overbite, and crowding with SDB in children aged 7-9 years.Materials and methods: Participating schools were selected randomly from within the public elementary school system. in the first phase of the study, the parents of 1216 children aged between 7 and 9 years old completed the Sleep Disturbance Scale for Children (SDSC) questionnaire and the children had to participate in a dental examination. the evaluation of occlusion was divided into sagittal analysis, vertical analysis, and transverse analysis. in the second phase, 60 children were selected randomly to be undergone polysomnography (PSG) at a sleep clinic.Results: Among the children included, 242 (19.9%) children had normal occlusion. of the 60 children, 50 underwent PSG and 40(80%) had SDB. the crossbite and open bite showed association with SDB, p = 0.04 in both.Conclusion: Crossbite and open bite malocclusions were associated with SDB, and may be predictive of SDB in children. Studies with larger numbers of participants are needed to investigate the association of other malocclusions with SDB, and randomized clinical trials are also needed to see whether orthodontic and/or functional jaw orthopedic treatment is an option for treating children with malocclusion and SDB. (C) 2014 Elsevier Ireland Ltd. All rights reserved.

Linguistic hedges for ant-generated rules

M. Galea and Q. Shen. Linguistic hedges for ant-generated rules. Proceedings of the 15th International Conference on Fuzzy Systems, pages 9105-9112, 2006.

Simultaneous ant colony optimisation algorithms for learning linguistic fuzzy rules

M. Galea and Q. Shen. Simultaneous ant colony optimisation algorithms for learning linguistic fuzzy rules. A. Abraham, C. Grosan and V. Ramos (Eds.), Swarm Intelligence in Data Mining, pages 75-99.