Isotope Pattern, Profile and Centroid Calculation 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-package | Calculation of isotope patterns, stick profiles (envelopes)... |

getR | Interpolation of MS measurement resolution |

isopattern | Isotope pattern calculation |

isotopes | Stable isotopes |

isowrap | Combined (batch) calculation of isotope pattern, envelope and... |

mergeform | Combine chemical formulas |

multiform | Multiply a chemical formula |

resolution_list | Resolutions (R) list for Themo Orbitrap and QExactive mass... |

subform | Subtract one chemical formula from another |

vdetect | Valley detection and centroidization |

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