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NMR 1D Spectrum Processing

Processes raw 1D NMR free-induction decays into calibrated, phased spectra with peaks and integrals.

Source Download skill
Repository
K-Dense-AI/scientific-agent-skills
Stars
55,780
Licence
MIT
Files
4 files

What it does

Once installed, the agent can take a raw one-dimensional NMR time-domain signal (an FID) and turn it into a frequency spectrum with a ppm scale, apply apodization, Fourier transform, manual phasing and optional linear baseline correction, then list peak candidates and signed integrals for regions you specify. It writes a CSV spectrum and a JSON report recording the settings and file hashes. It does not identify compounds or assign resonances.

Great for

  • Chemists or students who have calibrated raw 1D NMR data and want a reproducible processing pipeline
  • Researchers who need traceable processing reports with settings and checksums
  • Developers building NMR data-processing tools who want a tested reference script

Skip it if

  • Identifying unknown compounds or assigning peaks, since the skill explicitly does not do this and the output can look authoritative without validation
  • Quantitative NMR without separately establishing relaxation delay, pulse angle, saturation and reference amounts, because the skill flags these as required but does not check them
  • Experimental Bruker, Varian or JEOL data without verifying the reader and acquisition metadata, because those import paths are not verified by the test suite

Try asking

  • “Process this 1D FID.npz with my processing.json settings and give me the phased spectrum and peak list”
  • “Check that my ppm axis calibration matches the reference peak at 7 ppm”
  • “Integrate the regions 2.5 to 3.5 ppm and 6.8 to 7.2 ppm and report the ratio”
  • “Convert my NMRPipe 1D FID file and run the processing with the explicit settings”
Step-by-step guide: how to use NMR 1D Spectrum ProcessingInstall, first run, examples, tips and FAQs

Install in 3 steps

  1. 1

    Download the skill

    The ZIP contains the 4 original files, the MIT licence and an attribution note.

    nmrglue.zip
  2. 2

    Add it to your agent

    Claude Code (all projects)

    mkdir -p ~/.claude/skills && unzip nmrglue.zip -d ~/.claude/skills/

    Claude Code / Agent SDK (this project only)

    mkdir -p .claude/skills && unzip nmrglue.zip -d .claude/skills/

    Claude apps (web/desktop): Settings → Capabilities → Skills → Upload skill, and choose the ZIP.

  3. 3

    Ask for the task

    No special command needed — the agent reads the skill's description and loads it when your request matches. Try one of the prompts above.

Get better results

  • Verify carrier, spectral width, observation frequency and sign convention from acquisition metadata, and check peak positions against a known reference before trusting results.
  • Use a new output directory for each run and keep the report.json so processing choices stay reviewable.
  • Only enable linear baseline correction with regions you have confirmed are signal-free, and inspect residuals.

What's inside

  • assets/processing.json
  • references/acquisition-and-validation.md
  • scripts/process_1d.py
  • SKILL.md

Redistributed unmodified from K-Dense-AI/scientific-agent-skills under the MIT licence. The assessment was drafted with AI from the skill's files on 2026-10-29. Skills can instruct your agent to run code — read SKILL.md and any scripts before installing.