Melting Point and Pyrolysis Point Data for Tens of Thousands of Chemicals

We have developed a pipeline for the automated extraction and annotation of chemical data from published patents. Almost 300,000 data points have been collected and used to develop models to predict melting and pyrolysis (decomposition) points using tools available on the OCHEM modeling platform (http://ochem.eu). <br>Two data sets are associated with the resulting publication authored by Tetko et al. "<b>The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from patents</b>". Details are on Kudos at https://www.growkudos.com/publications/10.1186%252Fs13321-016-0113-y

本研究开发了一套可从已发表专利中自动化提取并标注化学数据的流程（pipeline）。目前已收集近30万个数据点，并依托OCHEM建模平台（OCHEM modeling platform，http://ochem.eu）提供的工具，构建了用于预测熔点与热解（分解）温度的模型。
本研究产出的由Tetko等人撰写的相关论文关联了两个数据集，该论文题为《针对从专利中挖掘的数十万化合物构建熔点与热解温度预测模型》。详细信息可在Kudos平台的对应链接中查阅：https://www.growkudos.com/publications/10.1186%252Fs13321-016-0113-y

搜集汇总

背景与挑战

背景概述

该数据集包含数万种化学物质的热解点和熔点数据，通过自动化流程从专利中提取，用于开发预测模型。数据集与有机化学相关，提供物理化学性质信息。