The MFAssignR package was designed for multi-element molecular formula (MF) assignment of ultrahigh resolution mass spectrometry measurements. A number of tools for internal mass recalibration, MF assignment, signal-to-noise evaluation, and unambiguous formula selections are provided.
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Fixed bug which caused isofiltr to fail is some subsection of input has no isotope pairs #43
During the isotope filtering, if there is a chunk where no pairs of matching isotopic and monoisotopic peaks are detected, the program currently fails.
This should not happen and if no pairs are found, just all peaks in that chunk should probably be considered as monoisotopic.
This bugfix introduces this functionality as well as additional test-cases with input data where this behaviour is observed.
During the isotope filtering, if there is a chunk where no pairs of matching isotopic and monoisotopic peaks are detected, the program currently fails.
This should not happen and if no pairs are found, just all peaks in that chunk should probably be considered as monoisotopic. This bugfix introduces this functionality as well as additional test-cases with input data where this behaviour is observed.