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The HQSAR (Holographic QSAR) method, which has been recently developed, can offer the ability to rapidly and easily generate QSAR models of high statistical quality and predictive value. HQSAR analysis requires selecting values for parameters that specify the size of the hologram that is to be used, and the size and type of fragment substructures that are to be encoded. The color coding is provided by HQSAR to reflect which molecular fragments may be important contributors to the biological activity. In this work, we studied the quantitative structure activity relationship of selected esters using the HQSAR method. A robust HQSAR model with r2 (non-cross-validated regression coefficient) of 0.981 and q2 (cross-validated regression coefficient) of 0.912, was developed after optimizing the fragment size and the hologram length. The color coding analysis, which has rarely been reported before, was done here to explain the outlier successfully. 相似文献
84.
The stability parameter (z/L, where z is the height and L the buoyancy length) is an essential parameter in atmospheric boundary layer studies. From routine measurements, the bulk Richardson number (Rb) is usually computed. On the basis of appropriate field measurements at sea, it is shown that z/L = A Rb where A = 10.2 (with R
2 = 0.97) for unstable and 6.3 (with R
2 = 0.97) for stable conditions, respectively. It is also demonstrated that the proposed simplified equations are in excellent agreement with those more complicated formulations. 相似文献
85.
Introduction: Road safety studies in signalized intersections have been performed extensively using annually aggregated traffic variables and crash frequencies. However, this type of aggregation reduces the strength of the results if variables that oscillate over the course of the day are considered (speed, traffic flow, signal cycle length) because average indicators are not able to describe the traffic conditions preceding the crash occurrence. This study aims to explore the relationship between traffic conditions aggregated in 15-min intervals and road crashes in urban signalized intersections. Method: First, an investigation of the reported crash times in the database was conducted to obtain the association between crashes and their precursor conditions. Then, 4.1 M traffic condition intervals were consolidated and grouped using a hierarchical clustering technique. Finally, charts of the frequency of crashes per cluster were explored. Results: The main findings suggest that high vehicular demand conditions are related to an increase in property damage only (PDO) crashes, and an increase in the number of lanes is linked to more PDO and injury crashes. Injury crashes occurred in a wide range of traffic conditions, indicating that a portion of these crashes were due to speeding, while the other fraction was associated with the vulnerability of road users. Traffic conditions with: (a) low vehicular demand and a long cycle length and (b) high vehicular demand and a short cycle length were critical in terms of PDO and injury crashes. Practical Applications: The use of disaggregated data allowed for a stronger evaluation of the relationship between road crashes and variables that oscillate over the course of the day. This approach also permits the development of real-time risk management strategies to mitigate the frequency of critical traffic conditions and reduce the likelihood of crashes. 相似文献
86.
Explosion pressure prediction is indispensable to ensure process safety against accidental gas explosions. This work is aimed at establishing a theoretical method for predicting confined methane-air explosion pressure under isotropic turbulence. The results indicated that the pressure rise rate becomes significantly increased by the existence of isotropic turbulence, which effect on peak value of explosion pressure is negligible. Among various models of turbulent burning velocity, the calculated pressure rise rate using Chiu model, Williams model and Liu model is relatively closer to experimental value. With the increase of turbulent integral length and RMS turbulent fluctuation velocity, the pressure rise rate becomes increased continuously. The influence of adiabatic compression and isothermal compression on pressure rise rate could be ignored. To predict explosion pressure in a more accurate way, the dynamic variation of turbulent integral length and RMS turbulent fluctuation velocity should be considered in the future. 相似文献
87.
为研究不同因素对半横向排烟模式下公路隧道火灾烟气逆流长度的影响规律,采用理论分析推导火灾烟气逆流长度与火源功率、排烟速度、排烟口面积和排烟口间距4个因素的无量纲关系式,运用数值模拟研究不同因素下火灾烟气的运动规律,最后拟合得到烟气逆流长度的无量纲关系式。结果表明:在半横向排烟模式下,烟气逆流长度随火源功率的增大而增大,呈正相关关系;随排烟速度的增大而减小,随排烟口面积增大而减小,随排烟口间距的增大而减小,呈负相关关系;对数值模拟的结果进行拟合,得到相应的烟气逆流长度无量纲关系式。研究结果有助于了解半横向排烟模式下烟气流动规律及控制原理。 相似文献
88.
为了优化膜-生物反应器中的膜组件长度,考察了4组不同长度膜组件(膜丝长度为0.2、0.4、0.6、0.7m)在不同曝气量下的临界通量区.试验结果发现,曝气强度相同时,膜丝长度为0.4m膜组件的临界通量区高于膜丝长度为0.2m、0.6m和0.7m的膜组件,说明膜丝长度存在最优值;膜组件中膜丝长度相同时,曝气强度越大临界通量区越高.膜丝(膜组件)长度对临界通量产生影响主要体现在2方面:一是膜丝长度的变化会改变膜丝上局部通量的非均匀分布状况;二是曝气气泡对不同长度膜丝的冲刷作用不同.应用局部通量分布方程模拟了清洁膜丝上局部通量的分布状况;结果表明,膜丝长度越长,沿膜丝长度方向的局部通量分布越不均匀,则膜组件的临界通量越小.从曝气气泡对膜丝的冲刷作用看,相同曝气量下膜组件(即膜丝)长度越长,形成的气泡越大,在大气泡的作用下膜丝更易于摇摆和震动以达到减轻膜表面污染物沉积的效果,即可能达到的临界通量越大.因此,对于减轻膜污染而言,即得到最高的临界通量区,膜丝(膜组件)长度存在最优值. 相似文献
89.
Molecular characterization of bacterial community in aerobic granular sludge
stressed by pentachlorophenol 总被引:2,自引:0,他引:2
To characterize the effects of pentachlorophenol (PCP) on the performance and microbial community of aerobic granular sludge in sequencing batch reactor (SBR), the web-based terminal restriction fragment length polymorphism (T-RFLP) and real-time PCR (RT- PCR) techniques were used to explore the bacterial community structure. When PCP increased from 0 to 50 mg/L, the COD removal rate changed little, while the ammonia removal rate dropped from 100% to 64.9%. The results of molecular characterization showed t... 相似文献
90.