Chemistry’s reproducibility crisis that you’ve probably never heard of

In October last year, a team of natural product chemists discovered a glitch in a widely used piece of NMR software. Buried deep inside the code was a simple file sorting issue, which on certain operating systems led to incorrect values being predicted for chemical shifts. The finding cast uncertainty over results published in more than 150 scientific papers over a five year period.

This is not the first time that an error in a piece of software code has cast a shadow over computer-aided research. A growing number of similar examples has left scientists questioning the reliability of many computational methods.