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Recent Developments Toward Integrated Metabolomics Technologies (UHPLC-MS-SPE-NMR and MicroED) for Higher-Throughput Confident Metabolite Identifications.

ABSTRACT: Metabolomics has emerged as a powerful discipline to study complex biological systems from a small molecule perspective. The success of metabolomics hinges upon reliable annotations of spectral features obtained from MS and/or NMR. In spite of tremendous progress with regards to analytical instrumentation and computational tools, < 20% of spectral features are confidently identified in most untargeted metabolomics experiments. This article explores the integration of multiple analytical instruments such as UHPLC-MS/MS-SPE-NMR and the cryo-EM method MicroED to achieve large-scale and confident metabolite identifications in a higher-throughput manner. UHPLC-MS/MS-SPE allows for the simultaneous automated purification of metabolites followed by offline structure elucidation and structure validation by NMR and MicroED. Large-scale study of complex metabolomes such as that of the model plant legume Medicago truncatula can be achieved using an integrated UHPLC-MS/MS-SPE-NMR metabolomics platform. Additionally, recent developments in MicroED to study structures of small organic molecules have enabled faster, easier and precise structure determinations of metabolites. A MicroED small molecule structure elucidation workflow (e.g., crystal screening, sample preparation, data collection and data processing/structure determination) has been described. Ongoing MicroED methods development and its future scope related to structure elucidation of specialized metabolites and metabolomics are highlighted. The incorporation of MicroED with a UHPLC-MS/MS-SPE-NMR instrumental ensemble offers the potential to accelerate and achieve higher rates of metabolite identification.

SUBMITTER: Ghosh R

PROVIDER: S-EPMC8445028 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:ObjectivesTo survey international regulatory frameworks that serve to protect privacy of personal data as a human right as well as to review the literature regarding privacy protections and data ownership in mobile health (mHealth) technologies between January 1, 2016 and June 1, 2019 in order to identify common themes.MethodsWe performed a review of relevant literature available in English published between January 1, 2016 and June 1, 2019 from databases including PubMed, Google Scholar, and Web of Science, as well as relevant legislative background material. Articles out of scope (as detailed below) were eliminated. We categorized the remaining pool of articles and discrete themes were identified, specifically: concerns around data transmission and storage, including data ownership and the ability to re-identify previously de-identified data; issues with user consent (including the availability of appropriate privacy policies) and access control; and the changing culture and variable global attitudes toward privacy of health data.ResultsRecent literature demonstrates that the security of mHealth data storage and transmission remains of wide concern, and aggregated data that were previously considered "de-identified" have now been demonstrated to be re-identifiable. Consumer-informed consent may be lacking with regard to mHealth applications due to the absence of a privacy policy and/or to text that is too complex and lengthy for most users to comprehend. The literature surveyed emphasizes improved access control strategies. This survey also illustrates a wide variety of global user perceptions regarding health data privacy.ConclusionThe international regulatory framework that serves to protect privacy of personal data as a human right is diverse. Given the challenges legislators face to keep up with rapidly advancing technology, we introduce the concept of a "healthcare fiduciary" to serve the best interest of data subjects in the current environment.

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Recent Developments Toward Integrated Metabolomics Technologies (UHPLC-MS-SPE-NMR and MicroED) for Higher-Throughput Confident Metabolite Identifications.

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