Using Data Analysis To Evaluate and Compare Chemical Syntheses

We present ChemPager, a freely available tool for systematically evaluating chemical syntheses. By processing and visualizing chemical data, the impact of past changes is uncovered and future work guided. The tool calculates commonly used metrics such as process mass intensity (PMI), Volume–Time Output, and production costs. Also, a set of scores is introduced aiming to measure crucial but elusive characteristics such as process robustness, design, and safety. Our tool employs a hierarchical data layout built on common software for data entry (Excel, Google Sheets, etc.) and visualization (Spotfire). With all project data being stored in one place, cross-project comparison and data aggregation becomes possible as well as cross-linking with other data sources or visualizations.本研究介绍ChemPager——一款可免费获取的系统化化学合成路线评估工具。该工具通过处理与可视化化学数据，既能揭示过往工艺调整带来的影响，也可为后续研究工作提供指导。该工具可计算多项常用评估指标，包括过程质量强度（Process Mass Intensity, PMI）、体积-时间产出（Volume–Time Output）以及生产成本。此外，本工具还引入了一套评分体系，用于衡量工艺稳健性、合成设计与安全性等关键却难以量化的特性。本工具采用层级化数据架构，该架构依托常用于数据录入（如Excel、Google Sheets等）与可视化（如Spotfire）的通用软件搭建。由于所有项目数据均集中存储，因此不仅可实现跨项目对比与数据聚合，还能与其他数据源或可视化方案建立跨关联。