Hello,
I'm still a newbie user and struggling to automate some analyses from
SigmaPlot using R. R is a great help for me so far!
But the following problem makes me go nuts.
I have two spectra, both have to be fitted to reference data. Problem: the
both spectra are connected in some way: the stoichiometry of coefficients
"cytf.v"/"cytb.v" is 1/2.
{{In the SigmaPlot workflow one has to copy the two spectra into one column
beneath each other and the two spectra are somehow treated as one curve -
like in http://home.arcor.de/ballaschk/cytbf-help/sigmaplot%20formula.png}}
Can anybody help? :(
I tried to condense everything to the "minimum" R script below to give an
impression of what I'm talking about.
Martin
########################################################################
# "Minimal" R script reading remote data for convenience
### READ IN DATA
# first spectrum
asfe <- read.table("http://home.arcor.de/ballaschk/cytbf-help/asfe.csv";)[, 1];
# second spectrum
dias <- read.table("http://home.arcor.de/ballaschk/cytbf-help/dias.csv";)[, 1];
# reference data for fit, wavelength = wl
ref <- read.table("http://home.arcor.de/ballaschk/cytbf-help/reference.csv";,
sep="\t", dec=".", header=T);
attach(ref);
### FITTING, problem: 2*cytf.v == cytb.v
# fit first spectrum to two reference spectra
asfe.fit <-
nls(
asfe ~ (cytf.v * 28) * CYTF + hp.v * B559HP,
start = list(cytf.v = 0.00005, hp.v = 0.000003) # arbitrary
);
# fit second spectrum to three reference spectra
dias.fit <-
nls(
dias ~ (cytb.v * 24.6 * 2) * CYTB6 + lp.v * B559LP + c550.v * C550,
start = list(cytb.v = 1, lp.v = 1, c550.v = 1) # arbitrary
);
# draw stuff
plot(
1, 2,
type="n",
xlim = c(540, 575),
ylim=c(-0.002, 0.008),
);
# first spectrum and fit
lines(wl, asfe, type="b", pch=19); # solid circles
lines(wl, fitted(asfe.fit), col = "red");
# second spectrum and fit
lines(wl, dias, type="b");
lines(wl, fitted(dias.fit), col = "blue");
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