Individual skill
nmr-compound-inference
Analyze 1D 1H or 13C NMR data with nmrglue, generate spectrum plots and peak tables, compare against standard NMR libraries such as BMRB, HMDB, SDBS, and nmrshiftdb2, then produce a ranked candidate-compound report with evidence, caveats, and direct links.
backend/cli/skills/chemistry/nmr-compound-inference/SKILL.md
Source commit a08e0ad0ad3d6448123039ee4659163eb2e35d99
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- Last checked
- Nov 2, 2026
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- 4,355
- Repository last updated
- Nov 7, 2026
- License
- Apache-2.0
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- agent Repository topic
- ai Repository topic
- bun Repository topic
- cli Repository topic
- llm Repository topic
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- ai-agent Repository topic
- nmr Declared skill tag
- spectroscopy Declared skill tag
- cheminformatics Declared skill tag
- compound-identification Declared skill tag
- nmrglue Declared skill tag
- bruker Declared skill tag
- metabolomics Declared skill tag
- data Derived category
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SKILL.mdcore · 3,462 bytesSKILL.mdcore · 3,462 bytesSKILL.mdcore · 3,462 bytesSKILL.mdcore · 3,462 bytesSKILL.mdcore · 3,462 bytesreferences/standard-libraries.mddoc · 1,076 bytesscripts/nmr_candidate_report.pyruns · 12,754 bytes
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# NMR Compound Inference
Use this skill to analyze a local 1D NMR dataset, generate a figure and peak list, search standard reference libraries, and infer the most likely compound or a short ranked candidate list.
## Best fit
- `1H` and `13C` 1D spectra
- Bruker processed `pdata`, Bruker raw `fid`, NMRPipe 1D files, or two-column `ppm,intensity` text exports
- Samples with one dominant component
## Required inputs
- local spectrum path
- preferably nucleus, solvent, and field strength