Reporting uncertainty: an updated convention for organic chemists
Reporting uncertainty: an updated convention for organic chemists
A primer describing steps for researchers to calculate and format mean values, confidence intervals, and impactful plots that describe the reproducibility of any numerical reaction outcome. The primer uses ‘yield’ as an exemplar outcome, but can be easily adapted for reporting the measurement uncertainty associated with isolated or spectroscopic yield, de, or ee; as common reaction outcomes in organic chemistry.
We provide a code script (R) and accompanying 'how-to' that can be implemented by researchers WITH NO PRIOR CODING KNOWLEDGE. An exemplar that describes reaction yield for four reactions represented by (imagined) test data is provided for input to the code script in .csv format. The script outputs the mean outcome and confidence interval, alongside supporting plots.
Physical Sciences Data Infrastructure, Organic Chemistry, Data Standards
Bloodworth, Sally
943160fc-1b70-4c29-b2e3-b7785cee8a0c
Bloodworth, Sally
943160fc-1b70-4c29-b2e3-b7785cee8a0c
Bloodworth, Sally
(2025)
Reporting uncertainty: an updated convention for organic chemists.
Zenodo
doi:10.5281/zenodo.14999713
[Dataset]
Abstract
A primer describing steps for researchers to calculate and format mean values, confidence intervals, and impactful plots that describe the reproducibility of any numerical reaction outcome. The primer uses ‘yield’ as an exemplar outcome, but can be easily adapted for reporting the measurement uncertainty associated with isolated or spectroscopic yield, de, or ee; as common reaction outcomes in organic chemistry.
We provide a code script (R) and accompanying 'how-to' that can be implemented by researchers WITH NO PRIOR CODING KNOWLEDGE. An exemplar that describes reaction yield for four reactions represented by (imagined) test data is provided for input to the code script in .csv format. The script outputs the mean outcome and confidence interval, alongside supporting plots.
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Published date: March 2025
Keywords:
Physical Sciences Data Infrastructure, Organic Chemistry, Data Standards
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Local EPrints ID: 499167
URI: http://eprints.soton.ac.uk/id/eprint/499167
PURE UUID: 1e6a8b8b-c214-453e-9bc8-aea07a5b8f0d
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Date deposited: 11 Mar 2025 17:34
Last modified: 12 Mar 2025 02:38
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