Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Post-acquisition spectral stitching. An alternative approach for data processing in untargeted metabolomics by UHPLC-ESI(−)-HRMS
Δημιουργός/Συγγραφέας:	Baira E. [EL] Σιάπη, Ελένη[EN] Siapi, Eleni [EL] Ζουμπουλάκης, Παναγιώτης[EN] Zoumpoulakis, Panagiotis Stelios G. D. Skaltsounis A.-L. Gikas E.
Εκδότης:	Elsevier B.V.
Ημερομηνία:	2017
Γλώσσα:	Αγγλικά
ISSN:	1570-0232
DOI:	10.1016/j.jchromb.2016.10.030
Άλλο:	PubMed ID: 27825627
Περίληψη:	Introduction In the case of the MS-based metabolomics, the large number of false positives remains a fundamental issue. Objective The aim of this study was to develop a new strategy, which highlights the number of the reliable features i.e. the detected features that correspond to a consistent peak according to chromatographic and mass spectrometric criteria. Method For the analysis blood samples from 20 chickens, which were administrated with naringin and 9 samples from control, were analyzed by UHPLC-HRMS (Orbitrap Velos). Two methodologies have been compared for data processing. In the first one (classical approach), all data in the 100–900 m/z mass-to charge range were included for the data processing procedure whereas for the newly developed methodology, the data were shred in 100 Da slices generating 8 datasets, which have been then subjected to the downstream MS data processing. Each dataset was treated separately and the m/z_tR features obtained by either VIP's or t-test values were merged and used as the input for the construction of the general model. Results The new methodology resulted to a 4-fold increase of the peaks that could be considered chromatographically and mass spectrometrically valid. Conclusion A new strategy was reported on the detection of chromatographically reliable features during a metabolomic approach. The shredding of the LC–MS chromatograms into multiple m/z ranges increased the number of the identified chromatographically reliable features.
Τίτλος πηγής δημοσίευσης:	Journal of Chromatography B: Analytical Technologies in the Biomedical and Life Sciences
Τόμος/Κεφάλαιο:	1047
Σελίδες:	106-114
Θεματική Κατηγορία:	[EL] Φαρμακευτική χημεία[EN] Pharmaceutical chemistry [EL] Βιοχημεία[EN] Biochemistry
Λέξεις-Κλειδιά:	MZmine PCA Permutation test PLS-DA t-test VIPs
Αξιολόγηση από ομότιμους (peer reviewed):	Ναι
Κάτοχος πνευματικών δικαιωμάτων:	© 2016 Elsevier B.V.
Εμφανίζεται στις συλλογές:	Ινστιτούτο Χημικής Βιολογίας - Επιστημονικό έργο