calibration: Spectral calibration to a chemical shift reference
In kimsche/MetaboMate: All you need for NMR-based metabolic profiling with R!

Description Usage Arguments Details Value Author(s) References See Also

Spectral calibration to a chemical shift reference.

1	calibration(NMR, ppm, type = "Urine")

`NMR`	Input NMR matrix with rows representing spectra and columns representing chemical shifts.
`ppm`	ppm vector with the same length as `ncol(X)`.
`type`	Either 'Urine' or 'Plasma' for urine or blood-derived spectra, respectively (see Details).

Spectral calibration to a chemical shift reference. If type='Urine' calibration will be performed using signal resonating around 0 ppm (Trimethylsilylpropanoic acid resonance). If type='Plasma', the doublet around 5.23, originating from the alpha anomer of glucose, will be used for calibration. Blood serum-derived spectra can also be calibrated with input argument type='Plasma'.

Returned is the calibrated NMR data matrix.

Torben Kimhofer tkimhofer@gmail.com

Dona, A.C., et al. (2014) Precision high-throughput proton NMR spectroscopy of human urine, serum, and plasma for large-scale metabolic phenotyping. Analytical Chemistry. 86.19. 9887-94.

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kimsche/MetaboMate documentation built on Aug. 8, 2020, 1:14 a.m.