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MassBank
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MassBank2NIST
A converter between MassBank and NIST (and Bruker .library) formats and back
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Error when compiling with Maven
#30
moebaid
opened
3 years ago
5
Fix lib2mb to create records according to record spec.
#29
meier-rene
closed
3 years ago
0
Align CH$LINKS with specs
#28
sneumann
opened
6 years ago
0
Problem converting msp to MassBank
#27
RTNGH
opened
6 years ago
0
bbCID: do we need "processing"?
#26
schymane
opened
9 years ago
2
Truncated exact masses in SU000015.txt
#25
schymane
opened
9 years ago
2
Missing Compound Information in older *.library files
#24
schymane
closed
9 years ago
2
Record title is getting mangled
#23
schymane
opened
9 years ago
0
CH$COMPOUND_CLASS: unknown
#22
schymane
opened
9 years ago
0
Inconsistent ionisation method in *.library
#21
sneumann
opened
9 years ago
1
PubChem CID v SID
#20
schymane
closed
9 years ago
2
PeakWidth entry
#19
schymane
opened
9 years ago
0
Proposed settings file entries
#18
schymane
closed
9 years ago
1
stand alone record validator
#17
schymane
closed
9 years ago
2
Tags for single CE, ramped CE and bbCID
#16
schymane
opened
9 years ago
3
Convert Library "AnnotFormula" to MassBank record
#15
sneumann
opened
9 years ago
1
Provide both original intensity and normalised to 999
#14
sneumann
closed
9 years ago
2
Change from AC$ANALYTICAL CONDITION to AC$MS and AC$CHROM
#13
sneumann
closed
9 years ago
0
A "MS$DATA_PROCESSING" entry would be useful
#12
sneumann
closed
9 years ago
0
The precursor_mz "-1" is misleading
#11
sneumann
opened
9 years ago
2
Subtags for Analytical Condition etc should be ALL_CAPITALS_WITH_UNDERSCORE_SEPARATION
#10
sneumann
opened
9 years ago
2
Instrument type - it should be LC-ESI-QTOF
#9
sneumann
opened
9 years ago
4
Instrument: full name needed, e.g. Bruker doesn't appear anywhere
#8
sneumann
closed
9 years ago
3
InChI, InChI Key and PubChem ID would be useful.
#7
sneumann
closed
9 years ago
1
IUPAC: not available is not very "helpful"
#6
sneumann
closed
9 years ago
2
The SMILES are wrong in example
#5
sneumann
closed
9 years ago
0
Exact mass should have fewer decimal places
#4
sneumann
closed
9 years ago
0
License should be CC BY-SA
#3
sneumann
closed
9 years ago
0
configurable authors and copyright entries
#2
sneumann
closed
9 years ago
3
date is not the MassBank record generation date
#1
sneumann
closed
9 years ago
0