从催化数据构建经验火山图的SPOCK工具.
Manu Suvarna1,2, Rubén Laplaza3,2, Romain Graux4,2
1Department of Chemistry and Applied Biosciences, Institute for Chemical and Bioengineering, ETH Zurich, Vladimir-Prelog-Weg 1, 8093 Zurich, Switzerland.
概括
这项研究介绍了SPOCK (火山动力学系统碎片回归),这是一个用于在催化中构建和验证火山图表的自动化工具. SPOCK减少了人类的偏见,并揭示了用于合理催化剂设计的新型描述器-性能关系.
科学领域:
- 催化剂是一种催化剂.
- 计算化学计算化学
- 材料科学 材料科学 材料科学
背景情况:
- 火山图表可视化了催化剂设计的描述器-性能关系.
- 由于缺乏标准化,手工施工容易受到人类偏见的影响.
- 需要客观指标来量化合适度的好处.
研究的目的:
- 引入SPOCK (火山动力学系统的分片回归) 用于自动化火山图谱分析.
- 使用各种实验和DFT衍生的催化数据验证SPOCK.
- 提高催化研究的客观性和可靠性.
主要方法:
- 开发了一种框架,用于使用断片回归来适应类似火山的关系.
- 根据异质,同质,酶和DFT衍生的催化数据进行验证.
- 评估了对噪音数据的稳定性,并确定了假阳性火山.
主要成果:
- 在各种催化系统中,SPOCK精确地适应了火山般的关系.
- 该工具有效地识别了统计学上显著的描述符-性能相关性.
- 揭示了在素促进的水气转移和二氧化碳减排反应中发现的新型描述物.
- 在制定多变量描述符方面表现出能力.
结论:
- SPOCK提供了一种自动化,标准化和验证的火山情节分析方法.
- 能够在催化过程中客观地识别描述器-性能关系.
- 促进合理的催化剂设计,并通过开源工具加速知识生成.
相关概念视频
pV-Diagrams
3.9K
The pV diagram, which is a graph of pressure versus volume of the gas under study, is helpful in describing certain aspects of the substance. When the substance behaves like an ideal gas, the ideal gas equation describes the relationship between its pressure and volume. On a pV diagram, it is common to plot an isotherm, which is a curve showing p as a function of V with the number of molecules and the temperature fixed. Then, for an ideal gas, the product of the pressure of the gas and its...
3.9K
Arrhenius Plots
37.7K
The Arrhenius equation relates the activation energy and the rate constant, k, for chemical reactions. In the Arrhenius equation, k = Ae−Ea/RT, R is the ideal gas constant, which has a value of 8.314 J/mol·K, T is the temperature on the kelvin scale, Ea is the activation energy in J/mole, e is the constant 2.7183, and A is a constant called the frequency factor, which is related to the frequency of collisions and the orientation of the reacting molecules.
The Arrhenius equation can...
The Arrhenius equation can...
37.7K
Constant Volume Calorimetry
26.7K
Calorimeters are useful to determine the heat released or absorbed by a chemical reaction. Coffee cup calorimeters are designed to operate at constant (atmospheric) pressure and are convenient to measure heat flow (or enthalpy change) accompanying processes that occur in solution at constant pressure. A different type of calorimeter that operates at constant volume, colloquially known as a bomb calorimeter, is used to measure the energy produced by reactions that yield large amounts of heat and...
26.7K
One-Compartment Open Model: Wagner-Nelson and Loo Riegelman Method for ka Estimation
231
This lesson introduces two critical methods in pharmacokinetics, the Wagner-Nelson and Loo-Riegelman methods, used for estimating the absorption rate constant (ka) for drugs administered via non-intravenous routes. The Wagner-Nelson method relates ka to the plasma concentration derived from the slope of a semilog percent unabsorbed time plot. However, it is limited to drugs with one-compartment kinetics and can be impacted by factors like gastrointestinal motility or enzymatic degradation.
On...
On...
231
Catalysis
26.3K
The presence of a catalyst affects the rate of a chemical reaction. A catalyst is a substance that can increase the reaction rate without being consumed during the process. A basic comprehension of a catalysts’ role during chemical reactions can be understood from the concept of reaction mechanisms and energy diagrams.
26.3K
Volatilization
321
Volatilization gravimetry is an analytical technique that measures the mass lost due to the volatilization of the substance. This technique is used to estimate the amount of volatile material in a sample. To perform this method, heat a known amount of the sample to a high temperature in a crucible or other suitable vessel. The volatile substance in the sample evaporates, and the vapor is completely expelled from the crucible either by heating the sample or bubbling a stream of inert gas through...
321


