Calibrate raw NMR spectra
Utilises the JTPcalibrateNMR function written by Jake Pearce.
Calibration ensures the spectra align along a common scale.
By defualt aligns by shifting points of the left end of the spectra onto the right, or vice-versa.
model = csm_calibrate_nmr( spectra, type );
model = csm_calibrate_nmr( spectra, type, 'circular_shift', circular_shift, 'reference_peak', reference_peak, 'search_range', search_range, 'kind', kind );
| Variable | Type | Default Value | Description |
|---|---|---|---|
| *spectra | csm_nmr_spectra | None | csm_nmr_spectra object containing spectral matrix. |
| *type | str | None | 'glucose' (doublet at 5.233), 'TSP' (singlet at 0), 'single' (must specify search_range and reference_peak). |
| circular_shift | bool | True | Whether to perform circular shift |
| reference_peak | 1*1 | None | Override the default reference point to this value. Required for 'single' type. |
| search_range | 1*2 | None | Override the default search range. Required for 'single' type. |
| kind | str | None | Set to 'jres' to work on 2D spectra. |
| Variable | Type | Description |
|---|---|---|
| csm_calibrate_nmr | csm_wrapper | stored inputs, model and auditInfo. |
| csm_calibrate_nmr.output.calibrated_spectra | csm_nmr_spectra | Calibrated spectra. |
Copyright Imperial College London 2019