Higher order speciation effects on plutonium L(3) X-ray absorption near edge spectra

Pu L(3) X-ray near edge absorption spectra for Pu(0-VII) are reported for more than 60 chalcogenides, chlorides, hydrates, hydroxides, nitrates, carbonates, oxy-hydroxides, and other compounds both as solids and in solution, and substituted in zirconolite, perovskite, and borosilicate glass. This large database extends the known correlations between the energy and shape of these spectra from the usual association of the XANES with valence and site symmetry to higher order chemical effects. Because of the large number of compounds of these different types, a number of novel and unexpected behaviors are observed, such as effects resulting from the medium and disorder that can be as large as those from valence.     

Conditional probability: a new fusion method for merging disparate virtual screening results

This paper introduces a new consensus scoring approach for merging the results of different virtual screening methods based on conditional probabilities. The technique is experimentally evaluated using several ligand-based virtual screening methods and compared to two variations of the established Sum-rank fusion method where it performs as well or better than the Sum-rank methods. Our experiments confirm that consensus scoring increases the number of active compounds retrieved with respect to the best individual methods on average.     

Rapid gas chromatography-mass spectrometry screening method for human pharmaceuticals, hormones, antioxidants and plasticizers in water

A rapid gas chromatography-mass spectrometry (GC-MS) method was developed and validated allowing quantification at the ng/l level of 19 analytes in water including human pharmaceuticals, hormones, antioxidants and a plasticizer. On-line continuous liquid-liquid extraction with dichloromethane of 10-401 unfiltered water samples was used to achieve a 10000-40000-fold concentration factor. No sample cleanup or derivatization was required. Recoveries ranged from 57 to 120%. Application of the method to water recycling plant effluent demonstrated the presence of nearly all targeted compounds at ng/l to microgram/l levels. Screening for nontarget compounds in the treated effluent samples indicated the method could be readily extended to include additional analytes.     

Fast chromatographic determination of polycyclic aromatic hydrocarbons in aerosol samples from sugar cane burning

The influence of the pH on the complexation equilibria between (S)- or (R)-alprenolol and the cellulase Cel7A was investigated by isothermal titration calorimetry. The results obtained agree with those of previous, similar studies of the same equilibria in which the protein was immobilized on silica particles, packed in a chromatographic column. The association constant and the complexation enthalpy and entropy of the (S)-enantiomer increase with increasing pH. For (R)-alprenolol, the binding is endothermic at all pH values. Thus, for both enantiomers in the pH range 5.5-6.8, the binding is an entropically driven process.     

Spectral loudness summation and simple reaction time

The present study evaluates the relation between loudness and simple reaction time (RT). Loudness matches between a narrowband noise (125 Hz wide) and a broadband noise (1500 Hz) were made at levels from near threshold to near 100 dB SPL. Over a similarly wide range of levels, RT to each of the noise bands was also measured. As reported often in previous loudness-matching studies, loudness summation depended strongly on level. With increasing SPL, the level difference between the noises needed to keep them equally loud first increased, to around 10 dB at moderate levels, and then decreased. Except for one listener, the RT data show the same pattern. The level difference needed to keep RT to the two noises the same first increased and then decreased. These results show that RT is closely related to loudness, but not to sensation level. If RT depended on sensation level, the level difference between the two noises needed to achieve equal RT would not change with SPL because the difference in sensation level between two sounds is a constant. Overall, the average results provide strong support for the contention that simple RT and loudness are closely related.     

The role of noise sensitivity in the noise-response relation: a comparison of three international airport studies

In order to examine the role of noise sensitivity in response to environmental noise, this paper presents detailed comparisons of socio-acoustic studies conducted around international airports in Amsterdam, Sydney, and London. Earlier findings that noise sensitivity moderates the effect of noise on annoyance were examined to see if they could be replicated in each of the datasets, independent of the technique of measuring noise sensitivity. The relation between exposure to aircraft noise and noise annoyance was studied separately for groups of individuals with low, medium, and high noise sensitivity, with statistical adjustment for relevant confounders. Results support the previous findings that noise sensitivity is an independent predictor of annoyance and adds to the prediction of noise annoyance afforded by noise exposure level by up to 26% of explained variance. There is no evidence of a moderating effect, whereby the covariation between noise exposure level and annoyance is weak for people who score at the extreme high or low end of the sensitivity scale, and strong for people who score in the middle of the sensitivity scale. Generally, noise sensitivity appears to increase annoyance independently of the level of noise exposure after adjustment for relevant confounders. These findings were consistent across the three datasets.