What I Learned from Analyzing Accurate Mass Data of 3000 SI Files

A Python script for the systematic, high-throughput analysis of accurate mass data was developed and tested on over 3,000 Supporting Information (SI) PDFs from Organic Letters. For each SI file, quadruplets of molecular formula, measured ion, e.g. [M+Na]+, reported calculated and found masses were extracted and analyzed. Interestingly, only one third of the files containing readable accurate mass data were found to be both internally consistent and in compliance with The ACS Guide to Scholarly Communication. The analysis revealed unex¬pected errors and provides actionable advice on how to improve data quality.