FAMetA (version 0.1.7)

estimateSynthesis: estimate synthesis parameters.

Description

estimate synthesis parameters.

Usage

estimateSynthesis(
  fa,
  M,
  R2Thr = 0.9,
  maxiter = 1000,
  maxconvergence = 100,
  D1 = NA,
  D2 = NA,
  P = NA,
  startpoints = 5
)

Value

De novo-synthesis and elongation 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.

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.

D1

positive numeric vector with values between 0 and 1 specifying the contribution of acetate M+1. If NA it is estimated.

D2

positive numeric vector with values between 0 and 1 specifying the contribution of acetate M+2. If NA it is estimated.

P

overdispersion parameter. If NA it is estimated (quasi-multinomial distribution). If set to 0, no overdispersion is assumed (multinomial distribution).

startpoints

positive integer specifying the number of starting points for each parameter to be estimated.

Author

M Isabel Alcoriza-Balaguer <[e-mail]>