TY - JOUR
T1 - Continuum of non-targeted data for long term study of complex samples generated by direct infusion ultra-high resolution mass spectrometry
AU - Woodward, Susanne E.
AU - Pieczonka, Stefan A.
AU - Hertzog, Jasmine
AU - Haydock, Richard
AU - Thomas, Mary J.
AU - Roullier-Gall, Chloé
AU - O'Flynn, Ciaran
AU - Uhl, Jenny
AU - Rychlik, Michael
AU - Schmitt-Kopplin, Philippe
AU - Marshall, James W.
N1 - Publisher Copyright:
© 2024
PY - 2025/5/1
Y1 - 2025/5/1
N2 - Non-targeted chemical analysis is a powerful tool for exploration of the unknown chemistry of complex matrices such as food, biological, geochemical, environmental and even extra-terrestrial samples. It allows researchers to ask open, unbiased questions about their system chemistry. Fourier Transform Ion Cyclotron Resonance Mass Spectrometry (FT-ICR-MS) offers these options and has been widely used to study complex mixtures, with its unmatched mass resolution enabling direct infusion methods and eliminating the challenges of chromatographic alignment in large-scale longitudinal projects. In this article, we demonstrate the use of FT-ICR-MS for generating a dataset for hundreds of complex samples with diverse chemistries over a period of 6 years and 32 batches, allowing confident comparison of data between samples from different batches. The resulting chemical database will be continuously expanded in future and retrospectively interrogated to test new hypotheses utilizing data of past projects and new knowledge of coming projects. We discuss the experimental setup and how other researchers could apply the same approaches, which is relevant for wide ranging applications and research fields.
AB - Non-targeted chemical analysis is a powerful tool for exploration of the unknown chemistry of complex matrices such as food, biological, geochemical, environmental and even extra-terrestrial samples. It allows researchers to ask open, unbiased questions about their system chemistry. Fourier Transform Ion Cyclotron Resonance Mass Spectrometry (FT-ICR-MS) offers these options and has been widely used to study complex mixtures, with its unmatched mass resolution enabling direct infusion methods and eliminating the challenges of chromatographic alignment in large-scale longitudinal projects. In this article, we demonstrate the use of FT-ICR-MS for generating a dataset for hundreds of complex samples with diverse chemistries over a period of 6 years and 32 batches, allowing confident comparison of data between samples from different batches. The resulting chemical database will be continuously expanded in future and retrospectively interrogated to test new hypotheses utilizing data of past projects and new knowledge of coming projects. We discuss the experimental setup and how other researchers could apply the same approaches, which is relevant for wide ranging applications and research fields.
KW - -Omics
KW - Complex mixtures
KW - Continuum
KW - Data matrix
KW - FT-ICR-MS
KW - Food analysis
KW - Non-targeted
UR - http://www.scopus.com/inward/record.url?scp=85214346232&partnerID=8YFLogxK
U2 - 10.1016/j.talanta.2024.127514
DO - 10.1016/j.talanta.2024.127514
M3 - Article
AN - SCOPUS:85214346232
SN - 0039-9140
VL - 286
JO - Talanta
JF - Talanta
M1 - 127514
ER -