Tags for single CE, ramped CE and bbCID

schymane commented 9 years ago

Current specs can deal with single CE or ramped CE: AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 kV AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 10-50 kV

Options for broadband (MSe, DIA ...)

define new AC$MASS_SPECTROMETRY subtag?
define new AC$MASS_SPECTROMETRY: MS_TYPE [currently either MS, MS2, MS3, MS4]
define new MS$FOCUSED_ION subtag?
modify/add new entries to MS$FOCUSED_ION: ION_TYPE or
modify/add new entries to MS$FOCUSED_ION: PRECURSOR_M/Z [calculated exact mass preferred to measured accurate mass] or
modify/add new entries to MS$FOCUSED_ION: PRECURSOR_TYPE

schymane commented 9 years ago

MS$FOCUSED_ION: ISOLATION_WINDOW MS$MASS_SPECTROMETRY: MS_TYPE: MS_ALL

schymane commented 9 years ago

Optional: add comment field to say bbCID etc...

schymane commented 9 years ago

Answer from Bruker: The entry MassRange: 44.9801,1005.2 is equivalent to the isolation window for bbCID No entry for isolation width per se, "Usually we tune the instrument to an isolation width to capture all isotopes of a precursor. That’s why we report only one value – the mono-isotopic mass". To be included in a future version.

MassBank / MassBank2NIST

Tags for single CE, ramped CE and bbCID #16