Daniel Petras

Test job https://proteomics2.ucsd.edu/ProteoSAFe/status.jsp?task=115f050570ad4972a67f2df929385eac Contains Feature 1111, m/z 391.23, C15H30N6O6 (correct formula, z=0) currently annotated as C17H34O10 (399.2230 m+NH4+) ppm > 1000 and Feature 4664, m/z 262.127, C13H15N3O3 (correct formula, z=0)...

Test job https://proteomics2.ucsd.edu/ProteoSAFe/status.jsp?task=115f050570ad4972a67f2df929385eac Contains Feature 5264, m/z 276.082, C12H18ClNO2S (correct formula, z=0)

When facet is selected in PLOTTER, there is no way to go back. Add a null option to allow going back to one plot. Example: http://dorresteintesthub.ucsd.edu:6549/?gnps_tall_table_usi=mzdata%3AGNPS%3ATASK-ce85da1063a741d9a2febf08d62d4daf-feature_statistics%2Fdata_long.csv&gnps_quant_table_usi=&gnps_metadata_table_usi=&feature=5&metadata=ATTRIBUTE_Combined_Sample_Location&facet=ATTRIBUTE_Sample_Type&groups=SSA_BF_Air%3BSSA_IB_Air%3BSSA_SS_Air%3BSSA_SIO_Air%3BDOM_BF_SZ%3BDOM_IB_SZ%3BDOM_IB_OW%3BDOM_SS_SZ%3BDOM_SIO_SZ%3BDOM_SIO_OW%3BDOM_Holl_RW&plot_type=box&color=&points_toggle=False&theme=ggplot2&animation_column=&lat_column=None&long_column=None&map_animation_column=&map_scope=world

XIC batch workflow

1

Changes in mass tolerance do not seem to be taken in account. Example job with 0.005 m/z mass tolerance, two peaks can be observed: https://proteomics2.ucsd.edu/ProteoSAFe/result.jsp?task=b57851e217ea49c1a082da3761c388fe&view=view_integration_results  Verification of XIC in...