02724naa a2200217 a 450000100080000000500110000800800410001910000190006024501560007926000090023552019350024465000300217965000210220965000250223065000330225565000210228870000210230970000180233070000200234877301380236811327802022-11-18       2022    bl uuuu     u00u1 u    #d1 aATHAYDE, A. E.  aMetabolomic comparison between wild and cultivated Porophyllum ruderale Jacq. Cass (Asteraceae) using UPLCESI-QTof-MS technique.h[electronic resource]  c2022  aPorophyllum ruderale Jacq. Cass (Asteraceae) is a non-convention edible plant found in south of Brazil with interesting and complex chemical profile. Objectives - Thus, the present study phytochemically explore P. ruderale and compare individuals of wild and cultivated plant samples. Results: UPLC-ESI-QToF-MS technic afforded putatively identification of 36 substances including mainly phenolic acids, fatty acids and chlorophyll derivatives. Of that, 21 substances were tentatively identified as diterpene aminoglycoside wedeloside derivatives, described for the first time in P. ruderale. Designed for that, PCA (principal component analysis) and cluster analysis were used to distinguish different metabolites among wild and cultivated P. ruderale samples, that were separated into well-defined groups. The principal components (PCs) of all detected signals in positive mode (n=3846) where computed in order to reduce dimensionality and eliminate redundancy. The algorithm centered the data and used the singular value decomposition (SVD) to compute the PCs. Working with the firsts 23 PCs, that explains more than 99% of the dataset variance, was built an hierarchical binary cluster tree.  A kmeans clustering algorithm was also used to check the clustering partitioning coherence.The optimum number of clusters for the k-means method was determined as eight clusters. Conclusions - Finally, PC3 cumulative variance could explain more than 81% of the total data variance and the ions m/z 918, 920 and 962 influenced the PC3 cumulative percent on 99%, 99%, 97% and 97%, respectively. These ions correspond to new skeletons of diterpene aminoglycosides, supported by tandem mass (MS2) fragmentation profile. Future perspectives: Unequivocally elucidate the identified diterpene aminoglycoside wedeloside derivatives through chromatographic isolation, and fully characterize those using spectrometric technics, especially NMR.  aditerpene aminoglycosides  aK-means analysis  aPorophyllum ruderale  aPrincipal Component Analysis  aUPLC-ESI-QToF-MS1 aARAUJO, C. E. S.1 aSANDJO, L. P.1 aBIAVATTI, M. W.  tIn: LATIN AMERICAN METABOLIC PROFILING SOCIETY MEETING, 4., 2022, Cartagena, Colombia. Abstracts... Cartagena, Colombia: LAMPS, 2022.