Batman Options helper
Usage
nmr_batman_options(
ppmRange = matrix(c(3, 3.1, 3.6, 3.7, 3.9, 4, 4, 4.1, 6.95, 7.05, 7.6, 7.7, 7.8, 7.9),
ncol = 2, byrow = TRUE),
specNo = "1",
paraProc = 4L,
negThresh = -0.5,
scaleFac = 1e+06,
downSamp = 1,
hiresFlag = 1,
randSeed = 100025L,
nItBurnin = 200L,
nItPostBurnin = 5000L,
multFile = 2L,
thinning = 50L,
cfeFlag = 0,
nItRerun = 5000L,
startTemp = 1000,
specFreq = 600,
a = 1e-05,
b = 1e-09,
muMean = 1.1,
muVar = 0.2,
muVar_prop = 0.002,
nuMVar = 0.0025,
nuMVarProp = 0.1,
tauMean = -0.05,
tauPrec = 2,
rdelta = 0.02,
csFlag = 0
)Arguments
- ppmRange
Range of ppm to process
- specNo
Index of spectra to process
- paraProc
Number of cores to use
- negThresh
Truncation threshold for negative intensities
- scaleFac
Divide each spectrum by this number
- downSamp
Decimate each spectrum by this factor
- hiresFlag
Keep High Resolution deconvolved spectra
- randSeed
A random seed
- nItBurnin
Number of burn-in iterations
- nItPostBurnin
Number of iterations after burn-in
- multFile
Multiplet file (integer)
- thinning
Save MCMC state every thinning iterations
- cfeFlag
Same concentration for all spectra (fixed effect)
- nItRerun
Number of iterations for a batman rerun
- startTemp
Start temperature
- specFreq
NMR Spectrometer frequency
- a
Shape parameter for the gamma distribution (used for lambda, the precision)
- b
Rate distribution parameter for the gamma distribution (used for lambda, the precision)
- muMean
Peak width mean in ln(Hz)
- muVar
Peak width variance in ln(Hz)
- muVar_prop
Peak width proposed variance in ln(Hz)
- nuMVar
Peak width metabolite variance in ln(Hz)
- nuMVarProp
Peak width metabolite proposed variance in ln(Hz)
- tauMean
mean of the prior on tau
- tauPrec
inverse of variance of prior on tau
- rdelta
Truncation of the prior on peak shift (ppm)
- csFlag
Specify chemical shift for each multiplet in each spectrum? (chemShiftperSpectra.csv file)
See also
Other batman functions:
nmr_batman