Excise standard chemical shift regions

Excise standard chemical shift regions

excise1d(X, ppm)

Arguments

X

num matrix: NMR data, spectra in rows
ppm

ppm, num array - chemical shift positions, length matches to columns in X

Value

The function exports the following two objects into the currently active R environment (no variable assignments needed):

  • Xc, num matrix: column reduced

  • ppc, num array - chemical shift positions, length is equal to ncol(X_c)

Details

Function removes the following chemical shift reagions from 1H NMR spectra acquired for small molecule research:

  • min(ppm) to 0.25 ppm (cap upfield)

  • 4.5 - 5.2 ppm (residual water)

  • 5.5 - 6.0 ppm (urea)

  • 9.7 to max(ppm) (cap downfield)

NA

See also

Other NMR: alignSegment(), bline(), get.idx(), lw(), matspec(), noise.est(), normErectic(), plotload(), ppick(), read1d_raw(), read1d(), specload(), spec(), stocsy1d_metabom8-class, stocsy(), storm()

Author

torben.kimhofer@murdoch.edu.au