Dataset Information

Filtering the NMR Spectra of Mixtures by Coordination to Paramagnetic Cu².

ABSTRACT: The paramagnetic spin relaxation (PSR) filter allows the selective NMR signal suppression of components in mixtures according to their complexation ability to a paramagnetic ion. It relies on the faster relaxation of nuclei in paramagnetic environments and thus is complementary to classical diffusion and relaxation filters. So far, the PSR filter has established Gd³⁺ as the sole PSR agent, restricting the paramagnetic filtering repertoire. Herein, we present Cu²⁺ as a robust PSR agent with characteristic filtering properties. While Gd³⁺ depends on unspecific ion-pair interactions with anionic components, Cu²⁺ stands out for filtering species via ordered coordination complexes. An evaluation of the paramagnetic effect of Cu²⁺ over more than 50 small molecules and polymers has unveiled different sensitivities to Cu²⁺ (especially high for pyridines, diamines, polyamines, and amino alcohols) and precise filtering conditions for mixtures (¹H, COSY, and HMQC) that were challenged with a test bed of commercial drugs. The advantage of integrating Cu²⁺ and Gd³⁺ for the stepwise PSR filtering of complex mixtures is also shown.

SUBMITTER: Correa J

PROVIDER: S-EPMC9366733 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature

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Filtering the NMR Spectra of Mixtures by Coordination to Paramagnetic Cu2.

Correa Juan J Garcia-Barandela Ana A Socias-Pinto Llorenç L Fernandez-Megia Eduardo E

Analytical chemistry 20220727 31

The paramagnetic spin relaxation (PSR) filter allows the selective NMR signal suppression of components in mixtures according to their complexation ability to a paramagnetic ion. It relies on the faster relaxation of nuclei in paramagnetic environments and thus is complementary to classical diffusion and relaxation filters. So far, the PSR filter has established Gd3+ as the sole PSR agent, restricting the paramagnetic filtering repertoire. Herein, we present Cu2+ as a robus ...[more]

PMID: 35895678

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Project description:BackgroundOne-dimensional 1H-NMR spectroscopy is widely used for high-throughput characterization of metabolites in complex biological mixtures. However, the accurate identification of individual compounds is still a challenging task, particularly in spectral regions with higher peak densities. The need for automatic tools to facilitate and further improve the accuracy of such tasks, while using increasingly larger reference spectral libraries becomes a priority of current metabolomics research.ResultsWe introduce a web server application, called MetaboHunter, which can be used for automatic assignment of 1H-NMR spectra of metabolites. MetaboHunter provides methods for automatic metabolite identification based on spectra or peak lists with three different search methods and with possibility for peak drift in a user defined spectral range. The assignment is performed using as reference libraries manually curated data from two major publicly available databases of NMR metabolite standard measurements (HMDB and MMCD). Tests using a variety of synthetic and experimental spectra of single and multi metabolite mixtures show that MetaboHunter is able to identify, in average, more than 80% of detectable metabolites from spectra of synthetic mixtures and more than 50% from spectra corresponding to experimental mixtures. This work also suggests that better scoring functions improve by more than 30% the performance of MetaboHunter's metabolite identification methods.ConclusionsMetaboHunter is a freely accessible, easy to use and user friendly 1H-NMR-based web server application that provides efficient data input and pre-processing, flexible parameter settings, fast and automatic metabolite fingerprinting and results visualization via intuitive plotting and compound peak hit maps. Compared to other published and freely accessible metabolomics tools, MetaboHunter implements three efficient methods to search for metabolites in manually curated data from two reference libraries.

Dataset Information

Filtering the NMR Spectra of Mixtures by Coordination to Paramagnetic Cu².

Publications

Filtering the NMR Spectra of Mixtures by Coordination to Paramagnetic Cu<sup>2</sup>.

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