MassBank / MassBank2NIST

A converter between MassBank and NIST (and Bruker .library) formats and back
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configurable authors and copyright entries #2

Closed sneumann closed 9 years ago

sneumann commented 9 years ago

authors and copyright entries should be more informative (more authors, if relevant, and name of institute)

sneumann commented 9 years ago

This needs an infrastructure for a settings/properties/ini file, sitting next to the *.library. This avoids a long list of command line parsing.

schymane commented 9 years ago

To be read from the settings file

sneumann commented 9 years ago

Copy paste of settings from RMassBank mysettings.ini

authors: M. Stravs, E. Schymanski, H. Singer, Eawag
copyright: Copyright (C) Eawag, 2012
license: CC BY-SA
instrument: LTQ Orbitrap XL Thermo Scientific
instrument_type: LC-ESI-ITFT
confidence_comment: standard compound
compound_class: N/A; Environmental Standard
internal_id_fieldname: INTERNAL_ID
lc_gradient: 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
lc_flow: 200 uL/min
lc_solvent_a: water with 0.1% formic acid
lc_solvent_b: methanol with 0.1 % formic acid
lc_column: XBridge C18 3.5um, 2.1x50mm, Waters
entry_prefix: EA

Check out http://www.massbank.eu/MassBank/jsp/Dispatcher.jsp?type=disp&id=EA030609&site=1 for how they appear in MassBank Records