What I Learned from Analyzing Accurate Mass Data of 3000 Supporting Information Files

A Python script for the systematic, high-throughput analysis of accurate mass data was developed and tested on more than 3000 Supporting Information (SI) PDFs from <i>Organic Letters</i>. For each SI file, quadruplets of molecular formula, measured ion, e.g., [M + Na]⁺, and reported calculated and found masses were extracted and analyzed. Interestingly, only 40% of the files containing readable accurate mass data were both internally consistent and in compliance with <i>The ACS Guide to Scholarly Communication</i>. The analysis revealed unexpected errors and provided actionable advice on how to improve data quality.