nmrglue
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.