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MassBank / MassBank2NIST

A converter between MassBank and NIST (and Bruker .library) formats and back
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Instrument type - it should be LC-ESI-QTOF #9

Open sneumann opened 9 years ago

schymane commented 9 years ago

to be read from the settings file

sneumann commented 9 years ago

The Bruker library contains ESI-TOF. We can't map from ESI-TOF to LC-ESI-QTOF automagically, if the library contains mixed stuff from e.g. a microTOF and maXis.

schymane commented 9 years ago

This answer to #8 was partially meant to be here: Isn't overwriting this with the settings file a bit dangerous if the library files are indeed mixed? But, if they are mixed, other settings will also presumably be wrong? Are there consistent entries in the *.library file that can be converted to the correct instrument type in MassBank?

schymane commented 9 years ago

So, the problem with the "overwrite with settings file" is shown beautifully for e.g. SU00015.txt AC$INSTRUMENT: Bruker LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$CHROMATOGRAPHY: Column: Dionex Acclaim C18