MS/MS spectra visualization
Mirror plot
Compare a pair of MS/MS spectra using a mirror plot:
from masscube.annotation import extract_signals_from_string
from masscube.visualization import mirror_ms2
precursor_1 = 260.056
precursor_2 = 180.1019
ms2_1 = "115.0538;0.1441|117.0689;0.3008|145.064;0.2618|163.0741;0.1822|180.1004;0.1111"
ms2_2 = "79.0542;0.0034|91.0542;0.0308|105.0699;0.01|107.0491;0.0075|115.0542;0.0599|117.0699;0.3268|119.0491;0.0066|123.0441;0.0046|127.0542;0.0267|133.0648;0.0052|135.0661;0.0213|137.0597;0.0277|145.0648;0.3076|148.0519;0.0035|151.0754;0.021|163.0754;0.1376"
signals1 = extract_signals_from_string(ms2_1) # convert string to 2D numpy array
signals2 = extract_signals_from_string(ms2_2) # convert string to 2D numpy array
annotation = "Salsolinol"
similarity = 0.84
mirror_ms2(precursor_1, precursor_1, signals1, signals2, annotation=annotation, score=similarity)ms2_1 and ms2_2 are MS/MS spectra in the format “m/z;intensity” pairs separated by “|”. You can copy them directly from the MS2 (experimental MS/MS) and matched_MS2 (database MS/MS) columns in the aligned_feature_table generated by the untargeted-metabolomics command.
example output
