storm.RdSubset Optimisation by Reference Matching (STORM)
storm( X = bbin[[1]], ppm = bbin[[2]], b = 30, q = 0.05, idx.refSpec = NULL, shift = c(1.117, 1.25) )
| X | Numeric matrix or dataframe where each row represents a NMR spectrum and each column a chemical shift variable. |
|---|---|
| ppm | num array of chemical shift variables, matched to columns in X |
| b | int, boundary value provided as positive integer in chemical shift space |
| q | num, level of significance |
| idx.refSpec | int, reference spectrum defined as row index for X |
| shift | num array, min and max chemical shift value defining narrow boundary of the target signal |
Vector of row indices that define the optimal subset.
The STORM algorithm can be used to subselect NMR spectra based on a spectrocopic target signal to match multiplicity and chemical shift position. The output are row-indices for X, defining the optimal spectral subset that is typically used as input for STOCSY.
Posma, Joram M., et al. "Subset optimization by reference matching (STORM): an optimized statistical approach for recovery of metabolic biomarker structural information from 1H NMR spectra of biofluids." Analytical chemistry 84.24 (2012): 10694-10701.
stocsy
Other NMR:
alignSegment(),
bline(),
excise1d(),
get.idx(),
lw(),
matspec(),
noise.est(),
normErectic(),
plotload(),
ppick(),
read1d_raw(),
read1d(),
specload(),
spec(),
stocsy1d_metabom8-class,
stocsy()
torben.kimhofer@murdoch.edu.au
torben.kimhofer@murdoch.edu.au