In a paper published October 8, researchers at the University of Hawaii found that a programming error in a set of Python scripts commonly used for computational analysis of chemistry data returned varying results based on which operating system they were run on—throwing doubt on the results of more than 150 published chemistry studies.
While trying to analyze results from an experiment involving cyanobacteria, the researchers—Jayanti Bhandari Neupane, Ram Neupane, Yuheng Luo, Wesley Yoshida, Rui Sun, and Philip Williams—discovered significant variations in results run against the same nuclear magnetic resonance spectroscopy (NMR) data.
Rui Sun and Phillip Williams wrote corrected sorting code that fixes the problem, ensuring consistent results.
While the variations the University of Hawaii team found in data didn't impact the results of their work, it may have had more significant impact on other studies.
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