Teresa Forte, Gonçalo Santinha, Marta Patrão
Exploring the Viability and Acceptance of Nudge in Public Policies for Health Promotion
Healthcare (Basel, Switzerland)
biological interpretation untargeted lcmsbased metabolomics data depends accurate compound identification current techniques fall short identifying features detected human fecal metabolome complex variable incompletely annotated serves ideal matrix evaluate novel compound identification methods devised experimental strategy compound annotation using multidimensional chromatography semiautomated feature alignment applied methods study fecal metabolome context fecal microbiota transplantation fmt recurrent c difficile infection pooled fecal samples fractionated using semipreparative liquid chromatography analyzed orthogonal lcmsms method resulting spectra searched commercial public local spectral libraries annotations vetted using retention time alignment prediction multidimensional chromatography yielded 2fold improvement identified compounds compared conventional lcmsms successfully identified several rare previously unreported compounds including novel fattyacid conjugated bile acid species using automated softwarebased feature alignment strategy metabolites identified new approach could matched features detected identified singledimensional lcmsms data overall approach represents powerful strategy enhance compound identification biological insight untargeted metabolomics data