Batman Options helper
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
)
Range of ppm to process
Index of spectra to process
Number of cores to use
Truncation threshold for negative intensities
Divide each spectrum by this number
Decimate each spectrum by this factor
Keep High Resolution deconvolved spectra
A random seed
Number of burn-in iterations
Number of iterations after burn-in
Multiplet file (integer)
Save MCMC state every thinning iterations
Same concentration for all spectra (fixed effect)
Number of iterations for a batman rerun
Start temperature
NMR Spectrometer frequency
Shape parameter for the gamma distribution (used for lambda, the precision)
Rate distribution parameter for the gamma distribution (used for lambda, the precision)
Peak width mean in ln(Hz)
Peak width variance in ln(Hz)
Peak width proposed variance in ln(Hz)
Peak width metabolite variance in ln(Hz)
Peak width metabolite proposed variance in ln(Hz)
mean of the prior on tau
inverse of variance of prior on tau
Truncation of the prior on peak shift (ppm)
Specify chemical shift for each multiplet in each spectrum? (chemShiftperSpectra.csv file)
A batman_options object with the Batman Options
Other batman functions:
nmr_batman
bopts <- nmr_batman_options()