TY - GEN
T1 - Comparison of Analytical Methods Of Serum Untargeted Metabolomics
AU - Fonseca, Tiago A.H.
AU - Oliveira, M. Conceição
AU - Araújo, Rúben
AU - Bento, Luís
AU - Von Rekowski, Cristiana
AU - Justino, Gonçalo C.
AU - Calado, Cecília R.C.
N1 - Funding Information:
IV. ACKNOWLEDGEMENTS This research was funded by Fundação para a Ciência e a Tecnologia (FCT), grant DSAIPA/DS/0117/2020 and RNEM-LISBOA-01-0145-FEDER-022125 (Portuguese Mass Spectrometry Network). Centro de Química Estrutural is a Research Unit funded by FCT through projects UIDB/00100/2020 and UIDP/00100/2020. Institute of Molecular Sciences is an Associate Laboratory funded by FCT through project LA/P/0056/2020.
Publisher Copyright:
© 2023 IEEE.
PY - 2023/7
Y1 - 2023/7
N2 - Metabolomics has emerged as a powerful tool in the discovery of new biomarkers for medical diagnosis and prognosis. However, there are numerous challenges, such as the methods used to characterize the system metabolome. In the present work, the comparison of two analytical platforms to acquire the serum metabolome of critically ill patients was conducted. The untargeted serum metabolome analysis by ultraperformance liquid chromatography coupled to tandem mass spectrometry (UPLC-MS/MS) enabled to identify a set of metabolites statistically different between deceased and discharged patients. This set of metabolites also enabled to develop a very good predictive model, based on linear discriminant analysis (LDA) with a sensitivity and specificity of 80% and 100%, respectively. Fourier Transform Infrared (FTIR) spectroscopy was also applied in a high-throughput, simple and rapid mode to analyze the serum metabolome. Despite this technique not enabling the identification of metabolites, it allowed to identify molecular fingerprints associated to each patient group, while leading to a good predictive model, based on principal component analysis-LDA, with a sensitivity and specificity of 100% and 90%, respectively. Therefore, both analytical techniques presented complementary characteristics, that should be further explored for metabolome characterization and application as for biomarkers discovery for medical diagnosis and prognosis.
AB - Metabolomics has emerged as a powerful tool in the discovery of new biomarkers for medical diagnosis and prognosis. However, there are numerous challenges, such as the methods used to characterize the system metabolome. In the present work, the comparison of two analytical platforms to acquire the serum metabolome of critically ill patients was conducted. The untargeted serum metabolome analysis by ultraperformance liquid chromatography coupled to tandem mass spectrometry (UPLC-MS/MS) enabled to identify a set of metabolites statistically different between deceased and discharged patients. This set of metabolites also enabled to develop a very good predictive model, based on linear discriminant analysis (LDA) with a sensitivity and specificity of 80% and 100%, respectively. Fourier Transform Infrared (FTIR) spectroscopy was also applied in a high-throughput, simple and rapid mode to analyze the serum metabolome. Despite this technique not enabling the identification of metabolites, it allowed to identify molecular fingerprints associated to each patient group, while leading to a good predictive model, based on principal component analysis-LDA, with a sensitivity and specificity of 100% and 90%, respectively. Therefore, both analytical techniques presented complementary characteristics, that should be further explored for metabolome characterization and application as for biomarkers discovery for medical diagnosis and prognosis.
KW - Fourier Transform Infrared Spectroscopy
KW - Liquid Chromatography
KW - Mass Spectrometry
KW - Metabolomics
UR - http://www.scopus.com/inward/record.url?scp=85166476650&partnerID=8YFLogxK
U2 - 10.1109/ENBENG58165.2023.10175339
DO - 10.1109/ENBENG58165.2023.10175339
M3 - Conference contribution
AN - SCOPUS:85166476650
T3 - 2023 IEEE 7th Portuguese Meeting on Bioengineering, ENBENG 2023
SP - 32
EP - 35
BT - 2023 IEEE 7th Portuguese Meeting on Bioengineering, ENBENG 2023
PB - Institute of Electrical and Electronics Engineers (IEEE)
T2 - 7th IEEE Portuguese Meeting on Bioengineering, ENBENG 2023
Y2 - 22 June 2023 through 23 June 2023
ER -