Studying the Parkinson’s disease metabolome and exposome in biological samples through different analytical and cheminformatics approaches: a pilot study

Type Article
Date 2022-07-13
Language English
Author(s) Talavera Andújar BegoñaORCID1, Aurich DagnyORCID1, Aho Velma T. E.ORCID1, Singh Randolph1, 2, Cheng TiejunORCID3, Zaslavsky LeonidORCID3, Bolton Evan E.ORCID3, Mollenhauer Brit4, 5, Wilmes PaulORCID1, 6, Schymanski Emma L.ORCID1
Affiliation(s) 1 : Luxembourg Centre for Systems Biomedicine (LCSB), University of Luxembourg, Avenue du Swing 6, 4367, Belvaux, Luxembourg
2 : IFREMER (Institut Français de Recherche Pour L’Exploitation de La Mer), Unité Contamination Chimique Des Ecosystèmes Marins, Nantes, France
3 : National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, MD, 20894, USA
4 : Department of Neurology, University Medical Center Göttingen, Göttingen, Germany
5 : Paracelsus-Elena-Klinik, Kassel, Germany
6 : Department of Life Sciences and Medicine, Faculty of Science, Technology and Medicine, University of Luxembourg, Esch-sur-Alzette, Luxembourg
Source Analytical and Bioanalytical Chemistry (1618-2642) (Springer Science and Business Media LLC), 2022-07-13 , Vol. 414 , P. 7399–7419
DOI 10.1007/s00216-022-04207-z
Note Part of a collection: Making Waves in Analytical Chemistry
Keyword(s) Liquid chromatography (LC), Non-target high-resolution mass spectrometry (NT-HRMS), Metabolomics, Exposomics, Parkinson’s disease, Gut dysbiosis

Parkinson’s disease (PD) is the second most prevalent neurodegenerative disease, with an increasing incidence in recent years due to the aging population. Genetic mutations alone only explain <10% of PD cases, while environmental factors, including small molecules, may play a significant role in PD. In the present work, 22 plasma (11 PD, 11 control) and 19 feces samples (10 PD, 9 control) were analyzed by non-target high-resolution mass spectrometry (NT-HRMS) coupled to two liquid chromatography (LC) methods (reversed-phase (RP) and hydrophilic interaction liquid chromatography (HILIC)). A cheminformatics workflow was optimized using open software (MS-DIAL and patRoon) and open databases (all public MSP-formatted spectral libraries for MS-DIAL, PubChemLite for Exposomics, and the LITMINEDNEURO list for patRoon). Furthermore, five disease-specific databases and three suspect lists (on PD and related disorders) were developed, using PubChem functionality to identifying relevant unknown chemicals. The results showed that non-target screening with the larger databases generally provided better results compared with smaller suspect lists. However, two suspect screening approaches with patRoon were also good options to study specific chemicals in PD. The combination of chromatographic methods (RP and HILIC) as well as two ionization modes (positive and negative) enhanced the coverage of chemicals in the biological samples. While most metabolomics studies in PD have focused on blood and cerebrospinal fluid, we found a higher number of relevant features in feces, such as alanine betaine or nicotinamide, which can be directly metabolized by gut microbiota. This highlights the potential role of gut dysbiosis in PD development.

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Talavera Andújar Begoña, Aurich Dagny, Aho Velma T. E., Singh Randolph, Cheng Tiejun, Zaslavsky Leonid, Bolton Evan E., Mollenhauer Brit, Wilmes Paul, Schymanski Emma L. (2022). Studying the Parkinson’s disease metabolome and exposome in biological samples through different analytical and cheminformatics approaches: a pilot study. Analytical and Bioanalytical Chemistry, 414, 7399–7419. Publisher's official version : , Open Access version :