recMID | R Documentation |
recMID
will reconstruct a measured GC-APCI-MS spectrum
of a compound given its true MID and the fragment ratio.
recMID(
mid = NULL,
r = list(`M+H` = 1),
fml = NULL,
cutoff = 0.001,
algo = c("CorMID", "Rdisop")
)
## S3 method for class 'recMID'
plot(x, ...)
mid |
A numeric vector with sum=1 and length of C atoms +1. |
r |
Fragment ratios. A numeric vector with sum=1. |
fml |
A compound formula. |
cutoff |
Remove values below this threshold from output vector. |
algo |
The algorithm used to estimate the isotopic distribution of a chemical formula. |
x |
Object of class recMID. |
... |
Further plotting parameters. |
recMID
is basically the inverse function to CorMID
.
Providing a specific chemical formula together with information regarding
the true MID and r, this function will compute a vector of ion intensities
which can be expected in a GC-APCI-MS analysis for this compound.
A reconstructed MID.
fml <- "C9H20O3Si2"
mid <- c(0.9,0,0,0.1)
r <- list("M+H"=0.8, "M-H"=0.1, "M+H2O-CH4"=0.1)
(rMID <- CorMID::recMID(mid=mid, r=r, fml=fml))
plot(rMID)
plot(x = rMID, ylim=c(0,max(rMID)))
plot(x = rMID, xlim=c(-2,12), ylim=NULL, col=2, lwd=12, las=2, xlab="label")
CorMID::CorMID(int = rMID, fml=fml, prec=0.001, r=unlist(r), trace_steps = TRUE)
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