Man pages for michaelwitting/masstrixR
Annotation of MS based metabolomics data
| alignSpectra | Function to align a spectra to a reference spectrum, e.g.... |
| bin_Spectra | Function to bin spectra on common bins |
| bin_Spectrum | Function to bin a single spectrum (based on MSnbase) |
| calculateKendrickMass | Calculate the Kendrick Mass |
| calculateKendrickMassDefect | Calculate Kendrick Mass Defect |
| calculateNominalKendrickMass | Calculate nominal Kendrick Mass |
| calculateRefKendrickMassDefect | Calculate referenced Kendrick Mass Defect |
| checkRmkd | Check if RMKD is negative integer |
| cleanSpectra | This function is used to clean MS2 spectra in different ways.... |
| clean_spectrum | This function is used to clean MS2 spectra in different ways.... |
| common_peaks | Calculate common peaks |
| commonPeaks | Calculate common peaks |
| contains_fragment_diff | This function allows to search for a specific mass difference... |
| containsFragmentDifference | This function allows to search for a specific mass difference... |
| contains_neutral_loss | This function allows to search for a fragment m/z in MS2... |
| containsNeutralLossIon | This function allows to search for a fragment m/z in MS2... |
| contains_product_ion | This function allows to search for a specific product ion in... |
| containsProductIon | This function allows to search for a specific product ion in... |
| createDb | Creation of SQLiteDB |
| createMs2Db | This function creates a MS2 library that can be used for MS2... |
| create_results_set | Function that calculates scores for a query and a list of... |
| createResultsSet | Function that calculates scores for a query and a list of... |
| dot-bin_values | binning function (based on MSnbase) |
| dot-dotproduct | Helper function to calculate dot product between two... |
| dot-fix_breaks | function to fix breaks (based on MSnbase) |
| filterIsotopePeaks | This function uses CAMERA to identify isotopes in a mz... |
| forward_dotproduct | Calculate forward Dotproduct |
| forwardDotProduct | Calculate forward Dotproduct |
| ionFormulaSearch | Search by ion formula |
| isoPatternSimilarity | Calculate similarity of isotope pattern |
| matchMassDiff | Checking for mass diferences |
| match_mz_inter | Checking masses from different ion modes |
| match_mz_intra | Checking masses from different ion modes |
| mzSearch | Performing m/z search |
| neutralFormulaSearch | Search by neutral formula |
| predictIsoPattern | Prediction of isotope pattern |
| prepareCompoundList | Preparation of compound list |
| readAnnotatedMgfData | This function allows to read mgf files which contain... |
| readGdaFile | This funtion parses a Genedata .gda file and returns three... |
| readMassBankFile | Function to read a single MassBank record Inspeired from... |
| readMassBankFolder | Function to read a single MassBank record Inspeired from... |
| reconstructIsoPattern | Reconstruct isotope pattern from gda files |
| reverse_dotproduct | Calculate reverse Dotproduct |
| reverseDotProduct | Calculate reverse Dotproduct |
| scoreIsoPattern | Function to score isotope pattern |
| search_by_precursor | Function to find MS2 spectra in a MS2 library for spectral... |
| searchByPrecursor | Function to find MS2 spectra in a MS2 library for spectral... |
| validateCompoundList | Validation of compound list |
