To date, the main limitations for LC-MS-based untargeted lipidomics reside in the lack of adequate computational and cheminfor-matics tools that are able to support the analysis of several thousands of species from biological samples, enabling data mining and automating lipid identification and external prediction processes. To address these issues, we developed Lipostar, a novel vendor-neutral high-throughput software that effectively supports both targeted and untargeted LC-MS lipidomics, implementing data ac-quisition, user-friendly multivariate analysis (to be used for model generation and new sample predictions), and advanced lipid iden-tification protocols that can work with or without the support of preformed lipid databases. Moreover, Lipostar integrates the lip-idomic processes with a full metabolite identification (MetID) procedure, essential in drug safety applications and in translational studies. Case studies demonstrating a number of Lipostar features are also presented.

Lipostar, a comprehensive platform-neutral cheminformatics tool for lipidomics

GORACCI, LAURA;TORTORELLA, SARA;PELLEGRINO, Roberto Maria;DI VEROLI, ALESSANDRA;VALERI, AURORA;CRUCIANI, Gabriele
2017

Abstract

To date, the main limitations for LC-MS-based untargeted lipidomics reside in the lack of adequate computational and cheminfor-matics tools that are able to support the analysis of several thousands of species from biological samples, enabling data mining and automating lipid identification and external prediction processes. To address these issues, we developed Lipostar, a novel vendor-neutral high-throughput software that effectively supports both targeted and untargeted LC-MS lipidomics, implementing data ac-quisition, user-friendly multivariate analysis (to be used for model generation and new sample predictions), and advanced lipid iden-tification protocols that can work with or without the support of preformed lipid databases. Moreover, Lipostar integrates the lip-idomic processes with a full metabolite identification (MetID) procedure, essential in drug safety applications and in translational studies. Case studies demonstrating a number of Lipostar features are also presented.
2017
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11391/1402198
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