Lauretta Luck, Kellie Kaczorowski, Melissa White, Geoffrey Dickens, Fiona McDermid
Medical and surgical nurses' experiences of modifying and implementing contextually suitable Safewards interventions into medical and surgical hospital wards
Journal of advanced nursing
natural products specialized metabolites historically main source new drugs however current drug discovery pipelines require miniaturization speeds incompatible traditional natural product research methods especially early stages research article introduces np3 ms workflow robust opensource software system liquid chromatographytandem mass spectrometry lcmsms untargeted metabolomic data processing analysis designed rank bioactive natural products directly complex mixtures compounds bioactive biota samples np3 ms workflow allows minimal user intervention well customization step lcmsms data processing diagnostic statistics allow interpretation optimization lcmsms data processing user np3 ms workflow adds improved computing ms2 spectra lcmsms data set provides tools automatic h ion deconvolution using fragmentation rules chemical structural annotation ms2 databases relative quantification precursor ions bioactivity correlation scoring software presented case studies comparisons equivalent tools currently available np3 ms workflow shows robust useful approach select bioactive natural products complex mixtures improving set tools available untargeted metabolomics easily integrated natural productbased drugdiscovery pipelines fields research interface chemistry biology