flashpoint

## Dataset Details

### Dataset Description

Curation of experimentally determined flash point values measured with open cup and closed cup methods.
The values are from academic papers, the Hazardous Chemicals Handbook, and the PubChem chemical database.
Differences from the stated sources in the paper are:
* Values from the DIPPR database are not included in their dataset as they are proprietary.
* There are appear to be no values from Lange's handbook of chemistry in their dataset.
* We did our own processing to resolve duplicate SMILES.

- **Curated by:**
- **License:** CC BY 4.0

### Dataset Sources

- [Original figshare dataset](https://figshare.com/ndownloader/files/18509711)

## Citation

<!-- If there is a paper or blog post introducing the dataset, the APA and Bibtex information for that should go in this section. -->

**BibTeX:**

```bibtex
"@article{sun2020assessing,
title={Assessing Graph-based Deep Learning Models for Predicting Flash Point},
author={Sun, Xiaoyu and Krakauer, Nathaniel J and Politowicz, Alexander and Chen, Wei-Ting and Li, Qiying and Li, Zuoyi and Shao, Xianjia and Sunaryo, Alfred and Shen, Mingren and Wang, James and others},
journal={Molecular informatics},
volume={39},
number={6},
pages={e1900101},
year={2020}
}"

```

## 数据集详情
### 数据集描述
本数据集整理了采用敞杯法与闭杯法实验测得的闪点数值。相关数据来源于学术论文、《危险化学品手册》以及PubChem化学数据库。
本数据集与原文提及的数据源存在以下差异：
* 未纳入DIPPR数据库的数据，因其属于专有内容。
* 该数据集未收录《兰氏化学手册（Lange's Handbook of Chemistry）》中的相关数值。
* 我们自行完成了重复简化分子线性输入规范（SMILES）的去重处理。

- **整理方：**
- **许可协议：** CC BY 4.0

### 数据集来源
- [原始figshare数据集](https://figshare.com/ndownloader/files/18509711)

## 引用
（若存在介绍该数据集的论文或博客文章，需在此处附上APA格式与BibTeX格式的引用信息）
**BibTeX格式引用：**
bibtex
"@article{sun2020assessing,
title={评估用于闪点预测的图基深度学习模型},
author={Sun, Xiaoyu and Krakauer, Nathaniel J and Politowicz, Alexander and Chen, Wei-Ting and Li, Qiying and Li, Zuoyi and Shao, Xianjia and Sunaryo, Alfred and Shen, Mingren and Wang, James and others},
journal={分子信息学（Molecular Informatics）},
volume={39},
number={6},
pages={e1900101},
year={2020}
}"

搜集汇总

背景与挑战

背景概述

flashpoint数据集是一个收集实验测定闪点值的专业数据集，包含开杯和闭杯方法测得的数据，来源包括学术论文、危险化学品手册和PubChem数据库。数据集经过去重处理并遵循CC BY 4.0许可协议，适用于化学信息学和闪点预测研究。