Tools for Nuclear Magnetic Resonance (NMR) Spectra Alignment, Peak Based Processing, Quantitative Analysis and Visualizations

AddPlottingStuff | Add plotting variables |

BuildFeatureMatrix | Build a Feature matrix from the with speaq 2.0 processed data |

BuildRawDataMatrix | Build a raw data matrix (spectra) from spectra of unequal... |

BWR | BW ratio calculation |

createNullSampling | Building a null hypothesis data |

detectSpecPeaks | Peak detection for spectra |

dohCluster | CluPA function for multiple spectra. |

dohClusterCustommedSegments | Use CluPA for alignment with additional information |

doShift | Segment shift |

drawBW | BW and percentile ratios plot |

drawSpec | Spectral plot |

drawSpecPPM | Plot NMR spectra from a spectra data matrix |

findRef | Reference finding |

findSegPeakList | Selecting the peaks in a segment |

findShiftStepFFT | Finding the shift-step by using Fast Fourier Transform cross-... |

getWaveletPeaks | Convert raw NMR spectra to peak data by using wavelets |

GetWinedata.subset | Get subset of Winedata for code examples |

hClustAlign | CluPA function for two spectra. |

hclust.grouping | Grouping with hierarchical clustering (used in the... |

HMDBsearchR | Submit 1H NMR peaks to HMDB for compound search |

makeSimulatedData | Create a simulated NMR spectral data |

PeakFilling | Peak filling of any missed peaks |

PeakGrouper | Peak grouping with hierarchical clustering |

regroupR | Regroup faulty grouped peaks |

relevant.features.p | Identify features (columns in the datamatrix) which are... |

returnLocalMaxima | Local maximum detection |

ROIplot | Plot NMR spectra, together with raw and grouped peaks |

SCANT | SCAle, Normalize and Transform a data matrix |

SilhouetR | SilhouetR |

Winedata | Wine dataset |

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