choose_gaussians: Fit a Gaussian mixture model to a co-elution profile

Description Usage Arguments Value Examples

View source: R/choose_gaussians.R

Description

Fit mixtures of one or more Gaussians to the curve formed by a chromatogram profile, and choose the best fitting model using an information criterion of choice.

Usage

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choose_gaussians(
  chromatogram,
  points = NULL,
  max_gaussians = 5,
  criterion = c("AICc", "AIC", "BIC"),
  max_iterations = 10,
  min_R_squared = 0.5,
  method = c("guess", "random"),
  filter_gaussians_center = TRUE,
  filter_gaussians_height = 0.15,
  filter_gaussians_variance_min = 0.1,
  filter_gaussians_variance_max = 50
)

Arguments

chromatogram

a numeric vector corresponding to the chromatogram trace

points

optional, the number of non-NA points in the raw data

max_gaussians

the maximum number of Gaussians to fit; defaults to 5. Note that Gaussian mixtures with more parameters than observed (i.e., non-zero or NA) points will not be fit.

criterion

the criterion to use for model selection; one of "AICc" (corrected AIC, and default), "AIC", or "BIC"

max_iterations

the number of times to try fitting the curve with different initial conditions; defaults to 10

min_R_squared

the minimum R-squared value to accept when fitting the curve with different initial conditions; defaults to 0.5

method

the method used to select the initial conditions for nonlinear least squares optimization (one of "guess" or "random"); see make_initial_conditions for details

filter_gaussians_center

true or false: filter Gaussians whose centres fall outside the bounds of the chromatogram

filter_gaussians_height

Gaussians whose heights are below this fraction of the chromatogram height will be filtered. Setting this value to zero disables height-based filtering of fit Gaussians

filter_gaussians_variance_min

Gaussians whose variance is below this threshold will be filtered. Setting this value to zero disables filtering.

filter_gaussians_variance_max

Gaussians whose variance is above this threshold will be filtered. Setting this value to zero disables filtering.

Value

a list with five entries: the number of Gaussians used to fit the curve; the R^2 of the fit; the number of iterations used to fit the curve with different initial conditions; the coefficients of the fit model; and the curve predicted by the fit model.

Examples

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data(scott)
chrom <- clean_profile(scott[1, ])
gauss <- choose_gaussians(chrom, max_gaussians = 3)

fosterlab/PrInCE documentation built on Dec. 13, 2020, 5:50 a.m.