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See detailStudying the Parkinson's disease metabolome and exposome in biological samples through different analytical and cheminformatics approaches: a pilot study
Talavera Andujar, Begona UL; Aurich, Dagny UL; Aho, Velma UL et al

in Analytical and Bioanalytical Chemistry (2022)

Parkinson’s disease (PD) is the second most prevalent neurodegenerative disease, with an increasing incidence in recent years due to the ageing population. Genetic mutations alone only explain <10% of PD ... [more ▼]

Parkinson’s disease (PD) is the second most prevalent neurodegenerative disease, with an increasing incidence in recent years due to the ageing 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. [less ▲]

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See detailHistorical Exposomics and High Resolution Mass Spectrometry
Aurich, Dagny UL; Miles, Owen; Schymanski, Emma UL

in Exposome (2021), 00(0),

Awareness of the exposome and its influence on health has increased in the last decade. As past exposures can cause changes in human health many years later, delving into the past is relevant for both ... [more ▼]

Awareness of the exposome and its influence on health has increased in the last decade. As past exposures can cause changes in human health many years later, delving into the past is relevant for both diagnostic and prevention purposes, but remains a challenging task. Lifestyle, diet, and socioeconomic information of the past should be well documented and compatible with modern data science methods. While chemical analysis nowadays makes use of high resolution mass spectrometry (HR-MS) for highly sensitive and comprehensive coverage of samples plus retrospective analysis, these data archives are in the very early stages. Since past measurements are often only available for a limited set of chemicals, adding to this knowledge requires careful selection of sample types and sampling sites, which may not always be available. The choice of analytes and analytical methods should be suitable for the study question —which is not always clear in advance in exposomics. Data interpretation and the use of appropriate databases are indispensable for a proper exposure assessment, and as databases and knowledge grow, re-analysis of physically or digitally archived samples could enable “continuous monitoring” efforts. This review focuses on the chemical analytical approaches necessary to capture the complexity of the historical exposome. Various sample types, analytes as well as analyses and data interpretation methods are discussed in relation to chemical exposures, while the connection to health remains in focus. It ends with perspectives and challenges in assessing the historical exposome, discussing how we can “learn from the past” to build a better future. [less ▲]

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See detailCheminformatics and the Exposome in Health and Disease
Schymanski, Emma UL; Aurich, Dagny UL

Scientific Conference (2021, April 10)

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