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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Recal: Add test case for both usecases when input dataset has 2 and 3 columns #48
We need to cover in the tests the usecase when an input dataframe has: