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janlisec committed Jul 21, 2023
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# CorMID

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**CorMID** is an R-package providing functions to solve problems during
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**CorMID** is supposed to disentangle a complex MID. Complex means that the ion
intensities of the isotopes are influenced by natural abundance, artificial
labeling (e.g. by a ^13^C-Glucose tracer) and mass spectrometry artifacts (i.e.
several potential adducts).
labeling (e.g. by a <sup>13</sup>C-Glucose tracer) and mass spectrometry
artifacts (i.e. several potential adducts).

You can create and visualize such a complex mass spectrum by providing a
chemical formula, the true labeling status and an adduct distribution like
follows:

``` r
library(CorMID)
fml <- "C9H20O3Si2"
# Lactic acid 2 TMS
fml <- "C9H22O3Si2"
# 10% U13C enriched
mid <- c(0.9, 0, 0, 0.1)
# Three different APCI adducts formed
r <- list("M+H" = 0.8, "M-H" = 0.1, "M+H2O-CH4" = 0.1)
# reconstruct and plot the measured intensity vector
(rMID <- CorMID::recMID(mid = mid, r = r, fml = fml))
plot(rMID)
```
Assuming that you have measured these intensities in your experiment, **CorMID**
could estimate the underlying *MID* and *r* for you:

``` r
# disentangle the adduct ratios and true enrichment from the above test data
out <- CorMID::CorMID(int = rMID, fml=fml, prec=0.001, r=unlist(r))
print(out)
```

## Detailed documentation

You might either read the Vignette describing the package functions in detail

``` r
vignette("CorMID", package = "CorMID")
```

or read the [publication](https://doi.org/10.3390/metabo12050408) which shows a
evaluation of the performance of **CorMID** on real data sets.
You might either read the [Vignette](https://cran.r-project.org/package=CorMID/vignettes/CorMID.html)
describing the package functions in detail or read the [publication](https://doi.org/10.3390/metabo12050408)
which shows a evaluation of the performance of **CorMID** on real data sets.

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