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524D / compareMS2

Compare samples by MS2 spectra
MIT License
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Add RT filters #34

Closed magnuspalmblad closed 2 years ago

magnuspalmblad commented 2 years ago

Add retention time (RT) filters for start RT, end RT and maximium RT difference between spectra to be compared. This will require at least the following:

1) setting default RT to start RT (analogous with how missing scans are handled) 2) looking for and reading the RTINSECONDS when present 3) looking for and parsing the RT from the TITLE when present 4) convert any RT measured in minutes to seconds

magnuspalmblad commented 2 years ago

Done 1&2. Please note the changes in command-line input parameters made for consistency:

-W range of scan numbers -w maximum scan number difference -R range of retention times -r maximum retention time difference