This is a custom R package designed for multi-element molecular formula (MF) assignment of ultrahigh resolution mass spectrometry measurements. The MF assignment algorithm was adapted from the low mass moiety CHOFIT assignment algorithm. In total there are 2 versions of MFAssign, including MFAssign() and MFAssignCHO(), where MFAssign() includes external nested loops to assign additional heteroatoms, while MFAssignCHO() does not. A number of tools for internal mass recalibration, MF assignment, signal-to-noise evaluation, and unambiguous MF assignments are provided. This package contains MFAssign(), MFAssign_RMD(), MFAssignCHO(), MFAssignCHO_RMD(), SNplot(), HistNoise(), KMDNoise(), RecalList(), Recal(), Recal_2(), RecalX(), Recal_2X(), and IsoFiltR().
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