Thermophysical Properties Division, National Institute of Standards and Technology, Boulder, Colorado 80305, United States.
J Chem Inf Model. 2011 Jan 24;51(1):181-94. doi: 10.1021/ci100373t. Epub 2010 Dec 17.
ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported recently in this journal. In the present paper, we describe development of an algorithmic approach to assist experiment planning through assessment of the existing body of knowledge, including availability of experimental thermophysical property data, variable ranges studied, associated uncertainties, state of prediction methods, and parameters for deployment of prediction methods and how these parameters can be obtained using targeted measurements, etc., and, indeed, how the intended measurement may address the underlying scientific or engineering problem under consideration. A second new feature described here is the application of the software capabilities for aid in the design of chemical products through identification of chemical systems possessing desired values of thermophysical properties within defined ranges of tolerance. The algorithms and their software implementation to achieve this are described. Finally, implementation of a new data validation and weighting system is described for vapor-liquid equilibrium (VLE) data, and directions for future enhancements are outlined.
ThermoData Engine（TDE）是最近在本刊报道的动态数据评估概念的首个全面软件实现。在本文中，我们描述了一种通过评估现有知识体系来辅助实验设计的算法方法，其中包括实验热物理性质数据的可用性、研究的变量范围、相关不确定性、预测方法的状态以及部署预测方法的参数，以及如何使用有针对性的测量获得这些参数，实际上，预期的测量如何解决正在考虑的基础科学或工程问题。本文描述的第二个新功能是应用软件功能通过识别具有在所定义容差范围内所需热物理性质值的化学系统来辅助设计化学产品。描述了实现这一目标的算法及其软件实现。最后，描述了用于汽液平衡（VLE）数据的新数据验证和加权系统的实现，并概述了未来的增强方向。
