enviPat-package |
Calculation of isotope patterns, stick profiles (envelopes) and centroids/intensoids for mass spectrometry. |

adducts |
Adduct list |

check_chemform |
Check chemical formulas |

check_ded |
Check if a chemical formula is subset in another one |

check_several |
Check for overlapping molecules. |

chemforms |
Set of exemplary chemical formulas for small molecules. |

envelope |
Isotope pattern envelope calculation |

enviPat |
Calculation of isotope patterns, stick profiles (envelopes) and centroids/intensoids for mass spectrometry. |

getR |
Interpolation of MS measurement resolution |

isopattern |
Isotope pattern calculation |

isotopes |
Stable isotopes |

isowrap |
Combined (batch) calculation of isotope pattern, envelope and centroids/intensoids/valleys on interpolated resolutions. |

mergeform |
Combine chemical formulas |

multiform |
Multiply a chemical formula |

resolution_list |
Resolutions (R) list for mass spectrometers |

subform |
Subtract one chemical formula from another |

vdetect |
Valley detection and centroidization |