Data for: Non-target and suspected-target screening for potentially hazardous chemicals in food contact materials: investigation of paper straws

Briefly the data contains:
- Average and individual spectra of the compounds identified in the study
- The compiled suspect candidate database, used for non-target screening
- Excel workbook for the analysis of retention time outliers
- The R script implemented for the mutagenicity and carcinogenicity analysis via the battery of (Q)SAR tools
- The output of the R script as an Excel workbook

本数据集简要包含以下内容：
- 研究中识别出的化合物的平均和个体光谱
- 用于非靶标筛选的嫌疑候选数据库
- 分析保留时间异常值的 Excel 工作簿
- 通过一系列（Q）SAR 工具进行的致突变性和致癌性分析的 R 脚本
- R 脚本输出的 Excel 工作簿