Investigation of the chemical compounds in Pheretima aspergillum (E. Perrier) using a combination of mass spectral molecular networking and unsupervised substructure annotation topic modeling together with in silico fragmentation prediction
Tao-Fang Cheng, Yuhao Zhang, Ji Ye, Hui‐Zi Jin, Weidong Zhang
Topics & Concepts
WorkflowChemistrySubstructureIn silicoFragmentation (computing)Mass spectrometryQuadrupole time of flightAnnotationChemical spaceComputational biologyBiological systemComputer scienceArtificial intelligenceTandem mass spectrometryChromatographyDrug discoveryDatabaseGeneOperating systemBiologyBiochemistryEngineeringStructural engineeringMetabolomics and Mass Spectrometry StudiesTraditional Chinese Medicine AnalysisAnalytical Chemistry and Chromatography