| Summary: | Data set for the manuscript of the same title. Contains raw data, extracted values used for generating the figures, and annotations describing file types and usage. The files themselves contain detailed instructions on how to read any non-textfile dataset as separate README files within each zip folder.
Mass spectra (.raw files), if not provided as text files, can be opened either with the MassLynx software (propriety, Waters, UK), or with unidec (http://unidec.chem.ox.ac.uk/), which is free for academic users. Ion mobility spectra (.raw files containing a 'mob' subfolder) can additionally be opened using Pulsar, which can be obtained here (http://pulsar.chem.ox.ac.uk/).
Molecular dynamics data can be read using the Gromacs suite, which is available here (http://www.gromacs.org/). Detailed instructions are given for the individual datasets within the zip folders.
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