runElongationAnalysis: run the elongation analysis.

Description

run the elongation analysis.

Usage

runElongationAnalysis(
  fa,
  M,
  D1,
  D2,
  P,
  S16,
  E1,
  E2,
  E3,
  E4,
  E5,
  R2Thr = 0.9,
  maxiter = 10000,
  maxconvergence = 100,
  startpoints = 5,
  D2Thr = D2Thr
)

Value

Elongation and importation analysis results.

Arguments

fa: data frame with isotope intensities for a FA. First two columns correspond to Compound and Label information.
M: total number of carbons for the FA.
D1: positive numeric between 0 and 1 specifying the contribution of acetate M+1. Estimated with synthesisAnalysis.
D2: positive numeric between 0 and 1 specifying the contribution of acetate M+2. Estimated with synthesisAnalysis.
P: overdispersion parameter. Estimated with synthesisAnalysis.
S16: fraction of newly synthesized C16 FA. If NA it is estimated. It is set to 0 for n3 and n6 FA series.
E1: fraction of elongated C18 FA from C16. If NA it is estimated. It is set to 0 for n3 and n6 FA series.
E2: fraction of elongated C20 FA from C18. If NA it is estimated.
E3: fraction of elongated C22 FA from C20. If NA it is estimated.
E4: fraction of elongated C24 FA from C22. If NA it is estimated.
E5: fraction of elongated C26 FA from C24. If NA it is estimated.
R2Thr: positive numeric between 0 and 1 specifying the minimum R2 allowed for fits.
maxiter: parameter passed to nls.control. Positive integer specifying the maximum number of iterations allowed.
maxconvergence: positive integer specifying the maximum number of successes before choosing the winning model.
startpoints: positive integer specifying the number of starting points for each parameter to be estimated.
D2Thr: minimum D2 value allowed to perform the elongation analysis.

Author

M Isabel Alcoriza-Balaguer <maribel_alcoriza@iislafe.es>