nmrglue

Installation
SKILL.md

nmrglue: calibrated 1D FID processing

When to use

Use for a uniformly sampled complex 1D FID whose acquisition parameters and complex frequency convention are available. The helper produces a descending ppm spectrum, positive peak candidates, signed region integrals, and a reproducible processing report. It does not identify compounds or assign resonances.

The executable accepts a NumPy .npz containing exactly one complex fid array or a canonical 1D complex time-domain NMRPipe file. NMRPipe reading is tested with a synthetic write/read round trip, known-spectrum recovery, and a small upstream NMRPipe-generated binary fixture. Experimental Bruker, Varian, and JEOL imports are not verified by this suite. For those formats, first inspect the relevant nmrglue reader and acquisition metadata. Opening a converted file does not validate the original acquisition decoding. Read references/acquisition-and-validation.md for conversion boundaries, axis calibration, and quantitative limits.

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