H_2S·HO_2氢键配合物的量子化学研究

用B3LYP/6 31 1 + +G 方法研究了H2 S与HO2 自由基之间的氢键。发现了三个能量极小点。同时做了H2 S·HO2 的振动频率分析。计算预测了能量整体最小点的构型为带有 2个扭曲的氢键的五元环结构     

物理化学在化学工业中的应用

综述了物理化学在化学工业中的应用,着重阐述了热力学、动力学、电化学、离子液体、超临界流体在化学工业中的实际应用情况,并对该领域的研究发展方向进行了初步的探讨.     

Dietetic study of pregnant women of Santa Maria Cauqué, Guatemala. I. Variability of protein indicators and analysis by the time of meals

The distribution of the protein energy ratio indicators (Pe%), amino acid score and protein value (NDpCal%) in the three daily meals (breakfast, lunch and dinner) of the diet of pregnant women from Santa María Cauqué, Guatemala, was studied. The results were compared with those obtained for the total daily food intake. The differences observed were not significant, confirming the validity of the determination of amino acid score, Pe% and NDpCal% in the foods consumed during the whole day in this type of populations. It also reflects the nutritional benefit of the food pattern, since protein utilization would not be decreased by a different distribution of protein quality and concentration throughout the three daily meals. The variability among individuals of Pe% intake, amino acid score and NDpCal% gave the following values: 16.0, 9.3 and 15.6, respectively. It is noteworthy to add that the variability of Pe% observed is similar to that reported for populations of developed countries.     

Increased socioeconomic differences in mortality in eight Spanish provinces

In Spain, the study of socioeconomic differences in mortality has been limited by the fact that death certificates often do not include complete information on occupation. In this study, we chose those geographic areas with the highest quality information on occupation of the deceased in order to study socioeconomic differences in mortality from various causes of death. We used information from the death certificates of males who died between 30 and 64 years of age in eight Spanish provinces to compare mortality from the leading causes of death in professionals and managers (group I) and in manual laborers (group II) in 1980-82 and 1988-90. In each period the standardized mortality ratios (SMRs) were higher in group II, except for ischaemic heart disease during the first period, and cancer of the colon and rectum in both, although in the latter case the differences were not statistically significant. The ratio between the SMR from all causes in group II and group I was 1.27 in 1980-82, and 1.72 in 1988-90; for cancer of the colon and rectum the ratio went from 0.98 to 0.84, and for ischaemic heart disease, from 0.80 to 1.31. Except for cancer of the colon and rectum, which resulted in higher mortality in occupational group I, the excess mortality in occupational group II increased between the first and second period. The relation between socioeconomic level and mortality for ischaemic heart disease was reversed, a phenomenon similar to that which took place in the 1960s and 1970s in the developed countries.(ABSTRACT TRUNCATED AT 250 WORDS)     

Establishing In-House Cutoffs of CSF Alzheimer’s Disease Biomarkers for the AT(N) Stratification of the Alzheimer Center Barcelona Cohort

Background: Clinical diagnosis of Alzheimer’s disease (AD) increasingly incorporates CSF biomarkers. However, due to the intrinsic variability of the immunodetection techniques used to measure these biomarkers, establishing in-house cutoffs defining the positivity/negativity of CSF biomarkers is recommended. However, the cutoffs currently published are usually reported by using cross-sectional datasets, not providing evidence about its intrinsic prognostic value when applied to real-world memory clinic cases. Methods: We quantified CSF Aβ1-42, Aβ1-40, t-Tau, and p181Tau with standard INNOTEST^® ELISA and Lumipulse G^® chemiluminescence enzyme immunoassay (CLEIA) performed on the automated Lumipulse G600II. Determination of cutoffs included patients clinically diagnosed with probable Alzheimer’s disease (AD, n = 37) and subjective cognitive decline subjects (SCD, n = 45), cognitively stable for 3 years and with no evidence of brain amyloidosis in 18F-Florbetaben-labeled positron emission tomography (FBB-PET). To compare both methods, a subset of samples for Aβ1-42 (n = 519), t-Tau (n = 399), p181Tau (n = 77), and Aβ1-40 (n = 44) was analyzed. Kappa agreement of single biomarkers and Aβ1-42/Aβ1-40 was evaluated in an independent group of mild cognitive impairment (MCI) and dementia patients (n = 68). Next, established cutoffs were applied to a large real-world cohort of MCI subjects with follow-up data available (n = 647). Results: Cutoff values of Aβ1-42 and t-Tau were higher for CLEIA than for ELISA and similar for p181Tau. Spearman coefficients ranged between 0.81 for Aβ1-40 and 0.96 for p181TAU. Passing–Bablok analysis showed a systematic and proportional difference for all biomarkers but only systematic for Aβ1-40. Bland–Altman analysis showed an average difference between methods in favor of CLEIA. Kappa agreement for single biomarkers was good but lower for the Aβ1-42/Aβ1-40 ratio. Using the calculated cutoffs, we were able to stratify MCI subjects into four AT(N) categories. Kaplan–Meier analyses of AT(N) categories demonstrated gradual and differential dementia conversion rates (p = 9.815⁻²⁷). Multivariate Cox proportional hazard models corroborated these findings, demonstrating that the proposed AT(N) classifier has prognostic value. AT(N) categories are only modestly influenced by other known factors associated with disease progression. Conclusions: We established CLEIA and ELISA internal cutoffs to discriminate AD patients from amyloid-negative SCD individuals. The results obtained by both methods are not interchangeable but show good agreement. CLEIA is a good and faster alternative to manual ELISA for providing AT(N) classification of our patients. AT(N) categories have an impact on disease progression. AT(N) classifiers increase the certainty of the MCI prognosis, which can be instrumental in managing real-world MCI subjects.     

Learning Structure from Data and Its Application to Ozone Prediction

In this paper we propose an algorithm for structure learning in predictive expert systems based on a probabilistic network representation. The idea is to have the simplest structure (minimum number of links) with acceptable predictive capability. The algorithm starts by building a tree structure based on measuring mutual information between pairs of variables, and then it adds links as necessary to obtain certain predictive performance. We have applied this method for ozone prediction in México City, where the ozone level is used as a global indicator for the air quality in different parts of the city. It is important to predict the ozone level a day, or at least several hours in advance, to reduce the health hazards and industrial losses that occur when the ozone reaches emergency levels. We obtained as a first approximation a tree-structured dependency model for predicting ozone in one part of the city. We observe that even with only three parameters, its estimations are acceptable.A causal network representation and the structure learning techniques produced some very interesting results for the ozone prediction problem. Firstly, we got some insight into the dependence structure of the phenomena. Secondly, we got an indication of which are the important and not so important variables for ozone forecasting. Taking this into account, the measurement and computational costs for ozone prediction could be reduced. And thirdly, we have obtained satisfactory short term ozone predictions based on a small set of the most important parameters.     

Social networking and digital gaming media convergence: Classification and its consequences for appropriation

Within the field of Information Systems, a good proportion of research is concerned with the work organisation and this has, to some extent, restricted the kind of application areas given consideration. Yet, it is clear that information and communication technology deployments beyond the work organisation are acquiring increased importance in our lives. With this in mind, we offer a field study of the appropriation of an online play space known as Habbo Hotel. Habbo Hotel, as a site of media convergence, incorporates social networking and digital gaming functionality. Our research highlights the ethical problems such a dual classification of technology may bring. We focus upon a particular set of activities undertaken within and facilitated by the space—scamming. Scammers dupe members with respect to their ‘Furni’, virtual objects that have online and offline economic value. Through our analysis we show that sometimes, online activities are bracketed off from those defined as offline and that this can be related to how the technology is classified by members—as a social networking site and/or a digital game. In turn, this may affect members’ beliefs about rights and wrongs. We conclude that given increasing media convergence, the way forward is to continue the project of educating people regarding the difficulties of determining rights and wrongs, and how rights and wrongs may be acted out with respect to new technologies of play online and offline.

Domain–Specific High–Level Modeling and Synthesis for ATM Switch Prototyping

ATM switch, the core technology of an ATM networking system, is one of the major products in Fujitsu telecommunication business. However, current gate–level design methodology can no longer satisfy its stringent time–to–market requirement. It becomes necessary to exploit high–level methodology to specify and synthesize the design at an abstraction level higher than logic gates. This paper presents our prototyping experience on domain–specific high–level modeling and synthesis for Fujitsu ATM switch design. We propose a high–level design methodology using VHDL, where ATM switch architectural features are considered during behavior modeling, and a high–level synthesis compiler, MEBS, is prototyped to synthesize the behavior model down to a gate–level implementation. Since the specific ATM switch architecture is incorporated into both modeling and synthesis phases, a high–quality design is efficiently derived. The synthesis results shows that given the design constraints, the proposed high–level design methodology can produce a gate–level implementation by MEBS with about 15 percent area reduction in shorter design cycle when compared with manual design.     

扫描拉曼埃分辨显微术:一种新的分子化学结构解析方法

针尖增强拉曼光谱(TERS)技术由于其超高的空间分辨与灵敏的化学识别能力,在纳米尺度的结构表征和物理化学性质的分析中发挥着重要作用。本文首先回顾了高分辨TERS技术的近期发展与应用,并对高分辨成像的潜在物理机理进行了简要概述,接着介绍一种由超高分辨TERS成像衍生出来的新的分子化学结构解析方法―扫描拉曼埃分辨显微术(SRP),最后对SRP技术的进一步发展进行了展望。