Performs Recursive Segment-wise Peak Alignment for accounting peak position variation across multiple 1H NMR biological spectra.
Utilises the RSPA function written by Kiril Veselkov.
| Variable | Type | Default Value | Description |
|---|---|---|---|
| *spectra | csm_spectra | None | csm_spectra object containing spectral matrix. |
| ref_spectrum | m*1 | None | Vector of the reference spectrum to which all others are to be aligned ([], for automatic selection). |
| normalise | bool | 0 | true or false, accounting for differential dilution across biological spectra |
| debug_interval | 1*1 | None | Visually debug alignment using interval ("debug_interval" seconds). |
| Variable | Type | Description |
|---|---|---|
| csm_rspa | csm_wrapper | stored inputs, model and auditInfo. |
| csm_rspa.output.aligned_spectra | csm_nmr_spectra | Aligned spectra. |
Veselkov KA, Lindon JC, Ebbels TM, Crockford D, Volynkin VV, Holmes E, Davies DB, Nicholson JK.
Recursive segment-wise peak alignment of biological (1)h NMR spectra for improved metabolic biomarker recovery.
Analytical Chemistry 2009 Jan 1;81(1):56-66
Copyright Imperial College London 2019