Description Usage Arguments Value Author(s) See Also Examples

Function that takes each of the provided experimental MS isotopic patterns, and fits the best theoretical pattern that reproduces it through a weighted non-linear least squares procedure.

1 | ```
find_abundance(patterns, info, initial_abundance = NA, charge = 1)
``` |

`patterns` |
A matrix of experimental isotopic patterns (one column for each sample),
with the first two columns representing |

`info` |
Named list containing isotopic information, output of the |

`initial_abundance` |
Either NA, or a numeric vector of length equal to the number of samples, with the initial guesses on the percentage isotopic abundance of the labelling isotope (denoted as X, it can be either ^2H or ^13C). If provided, numbers between 0 and 100 |

`charge` |
Natural number, denoting the charge state of the target adduct (1,2,3,...). If not provided, it is 1 by default |

An object of class `labelling`

,
which is a list containing the results of the fitting procedure:

`compound` |
Character vector specifying the chemical formula of the compound of interest, with X being the element with unknown isotopic distribution (to be fitted) |

`best_estimate` |
Numeric vector of length equal to the number of samples, containing the estimated percentage abundances of the labelling isotope X (either ^2H or ^13C). Numbers between 0 and 100 |

`std_error` |
Numeric vector with the standard errors of the estimates,
output of the |

`dev_percent` |
Numeric vector with the percentage deviations between best fitted and related experimental patterns |

`x_scale` |
Numeric vector containing the |

`y_exp` |
Matrix of normalised experimental isotopic patterns (one column for each sample). The most intense signal of each pattern is set to 100 |

`y_theor` |
Matrix of normalised fitted theoretical isotopic patterns (one column for each sample). The most intense signal of each pattern is set to 100 |

`residuals` |
Matrix of residuals: each column is the difference between experimental and best fitted theoretical patterns |

`warnings` |
Character vector with possible warnings from the |

Ruggero Ferrazza

1 2 3 4 | ```
## Not run:
fitted_abundances <- find_abundance(patterns, info, initial_abundance=NA, charge=1)
## End(Not run)
``` |

Embedding an R snippet on your website

Add the following code to your website.

For more information on customizing the embed code, read Embedding Snippets.