Metabolomics Spectrum Resolver/Displayer
MIT License
This tool is meant to be able to show USIs from various sources. It will achieve the following goals:
Supported USI Types:
⚠️ These identifiers are based on draft USI and draft Metabolomics USI identifiers. Thus, they are subject to change, and so for the moment, they will be specified as
mzdraft
instead ofmzspec
in the first block. Thank you for your patience and working with us!
mzspec:MS2LDA:TASK-190:accession:43062
mzspec:MOTIFDB::accession:171163
mzspec:GNPS:TASK-c95481f0c53d42e78a61bf899e9f9adb-spectra/specs_ms.mgf:scan:1943
mzspec:GNPS:TASK-c95481f0c53d42e78a61bf899e9f9adb-spectra:scan:1943
mzspec:MassIVE:TASK-c95481f0c53d42e78a61bf899e9f9adb-spectra/specs_ms.mgf:scan:1943
mzspec:MassIVE:TASK-c95481f0c53d42e78a61bf899e9f9adb-spectra:scan:1943
mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00005436077
mzspec:MASSBANK::accession:SM858102
mzspec:PXD000561:Adult_Frontalcortex_bRP_Elite_85_f09:scan:17555
mzspec:MSV000079514:Adult_Frontalcortex_bRP_Elite_85_f09:scan:17555
mzspec:MSV000078547:120228_nbut_3610_it_it_take2:scan:389
mzspec:MSV000085444:Hui_N3_fe:scan:500
mzspec:MSV000082791:(-)-epigallocatechin:scan:2
mzspec:MSV000082680:iPSC-T1R1:scan:3
mzspec:MASSBANK::accession:<MassBank Accession>
mzspec:GNPS:TASK-<GNPS Task ID>-<File name in task>:scan:<scan number>
mzspec:MOTIFDB::accession:<Motif DB accession>
mzspec:GNPS:<GNPS library name (ignored)>:accession:<GNPS Library Accession>
mzspec:<MetaboLights MSV identifier>:<Filename>:scan:<Scan Number>
mzspec:<Metabolomics Workbench MSV identifier>:<Filename>:scan:<Scan Number>
Vanilla Rendering
Small Figure
Mass Range Filtering
Zoom Intensity
No Grid
No Peak Annotations
Custom Peak Annotations
Less Decimal Places
Rotate Labels
Decrease Label Minimum Intensity
Vanilla Mirror Match
Mirror Match with Intensity Scaling
Custom Title
mz_min
: Minimum m/z value.mz_max
: Maximum m/z value.annotate_peaks
: Defines which peaks in which spectrum (top or bottom) will be annotated. The parameters is a list of lists of m/z values of the peaks to be annotated. For a single spectrum plot it should be a single nested list (i.e. [[m1, m2]]
), for a mirror plot it should be two nested lists for the top spectrum and the bottom spectrum (i.e. [[s1m1,s1m2],[s2m1,s2m2]]
).plot_title
: Custom plot title, omit to use defaultTo run unit tests
export PYTHONPATH=${PYTHONPATH}:.
pytest -v -n 4 ./test/