What I Learned from Analyzing High-Resolution Mass Spectro-metry Data from 3000 SI Files

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