RamanWrapper: Use this wrapper function for calling Ramanpk

In chepec/renishaw: Import Renishaw Raman spectra files (in ASCII format)

Use this wrapper function for calling Ramanpk

Description

I wanted to run the diffractometry peak-analysis code (which can be both time-consuming and prone to stray errors halting compilation) without the need to re-run the peak analysis every time the document is re-compiled. For that purpose, I created this wrapper function. Its job is to call Ramanpk only if necessary (i.e., peak analysis has not already been performed). That is made possible by saving the results of a successful analysis to a file on disk (in the current working directory). Also includes an override option to force re-running of peak analysis.

Usage

RamanWrapper(
  data.exp,
  run,
  override = FALSE,
  kerpk = 1,
  fitmaxiter = 50,
  gam = 0.6,
  scl.factor = 0.1,
  tau = 2,
  maxwdth = 200,
  jobfile = ""
)

Arguments

data.exp	dataframe with experimental data (format?)
run	index
override	force re-running of peak analysis
kerpk	number of kernels per peak (passed to Ramanpk())
fitmaxiter	number of max iterations while attempting fit (passed to Ramanpk())
gam	gam (passed to Ramanpk())
scl.factor	sclerosis factor (passed to Ramanpk())
tau	tau (passed to Ramanpk())
maxwdth	peak max width (passed to Ramanpk())
jobfile	path to datafile saved to disk, defaults to ./raman-peak-data.rda

Value

a Ramanpk dataframe

chepec/renishaw documentation built on Sept. 1, 2022, 2:41 p.m.