Using Data Analysis To Evaluate and Compare Chemical Syntheses

Abstract

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.

A Holistic Approach to Streamlining Pharmaceutical Processes: A Conversation

“…We have also dipped our toes into the machine learning pool to help identify new synthetic routes but have found the current costs to be too high to proceed. 5…”

Route efficiency assessment and review of the synthesis of β-nucleosides via N-glycosylation of nucleobases

“…10 Subsequent research has made a wealth of information publicly available to benchmark and predict various metrics of sustainability and efficiency of chemical syntheses. [11][12][13][14][15][16][17][18][19] Several comprehensive assessments of different routes for the preparation of pharmaceutically relevant target molecules have been published, which have provided further insights into the pitfalls of some synthetic approaches and highlighted successful strategies from a sustainability perspective. [20][21][22][23][24][25] Beyond that, assessments of individual newly published reactions or approaches versus established methods have become a common sight in the literature and continue to provide a valuable and critical evaluation of the state of the art.…”

ChemPager: Now Expanded for Even Greener Chemistry

“…Many factors will influence the individual conclusion as to what is the best route to prepare a given molecule. We recently published ChemPager, [1] a data analysis tool to guide the development of chemical processes and compare them.…”