fitCurve {peakPantheR} | R Documentation

## Curve fitting using minpack.lm

### Description

Fit different curve models using `minpack`. Fitting parameters can be passed or guessed.

### Usage

    fitCurve(x, y, curveModel = "skewedGaussian", params = "guess")

### Arguments

`x` | (numeric) x values (e.g. retention time)
`y` | (numeric) y observed values (e.g. spectra intensity)
`curveModel` | (str) name of the curve model to fit (currently `skewedGaussian` and `emgGaussian`)
`params` | (list or str) either 'guess' for automated parametrisation or list of initial parameters (`$init_params`), lower parameter bounds (`$lower_bounds`) and upper parameter bounds (`$upper_bounds`)

### Details

## Examples cannot be computed as the function is not exported: ## x is retention time, y corresponding intensity input_x <- c(3362.102, 3363.667, 3365.232, 3366.797, 3368.362, 3369.927, 3371.492, 3373.057, 3374.622, 3376.187, 3377.752, 3379.317, 3380.882, 3382.447, 3384.012, 3385.577, 3387.142, 3388.707, 3390.272, 3391.837, 3393.402, 3394.966, 3396.531, 3398.096, 3399.661, 3401.226, 3402.791, 3404.356, 3405.921, 3407.486, 3409.051) input_y <- c(51048, 81568, 138288, 233920, 376448, 557288, 753216, 938048, 1091840, 1196992, 1261056, 1308992, 1362752, 1406592, 1431360, 1432896, 1407808, 1345344, 1268480, 1198592, 1126848, 1036544, 937600, 849792, 771456, 692416, 614528, 546088, 492752, 446464, 400632)

## Fit fitted_curve <- fitCurve(input_x, input_y, curveModel='skewedGaussian', params='guess')

## Returns the optimal fitting parameters fitted_curve # # $amplitude # [1] 275371.1 # # $center # [1] 3382.577 # # $sigma # [1] 0.07904697 # # $gamma # [1] 0.001147647 # # $fitStatus # [1] 2 # # $curveModel # [1] 'skewedGaussian' # # attr(,'class') # [1] 'peakPantheR_curveFit'

### Value

A 'peakPantheR_curveFit': a list of fitted curve parameters, `fitStatus` from `nls.lm$info` and curve shape name `curveModel`. `fitStatus=0` unsuccessful completion: improper input parameters, `fitStatus=1` successful completion: first convergence test is successful, `fitStatus=2` successful completion: second convergence test is successful, `fitStatus=3` successful completion: both convergence test are successful, `fitStatus=4` questionable completion: third convergence test is successful but should be carefully examined (maximizers and saddle points might satisfy), `fitStatus=5` unsuccessful completion: excessive number of function evaluations/iterations

[Package peakPantheR version 1.4.0 Index]