Enhancing detection of low-abundance metabolites in proton NMR through band-selective suppression and presaturation

doi:10.1007/s13659-025-00570-3

Natural Products and Bioprospecting ›› 2026, Vol. 16 ›› Issue (1): 16-16.DOI: 10.1007/s13659-025-00570-3

Enhancing detection of low-abundance metabolites in proton NMR through band-selective suppression and presaturation

Upendra Singh¹, Renad Z. Al Ahmadi², Ruba Al-Nemi², Manel Dhahri³, Mohammed S. Alarawi⁴, Abdul Aziz⁵, Faisal Abdulaziz Bushulaybi⁶, Tamer Abdalla Mashtoly⁷, Abdul-Hamid Emwas⁸, Lukasz Jaremko¹, Mariusz Jaremko⁹

1. Department of Biochemistry & Molecular Biology (BMB), Sealy Institute for Drug Discovery (SIDD), University of Texas Medical Branch (UTMB), Galveston, TX, 77555-1068, USA;
2. Division of Biological and Environmental Sciences and Engineering (BESE), King Abdullah University of Science and Technology (KAUST), 23955-6900, Thuwal, Makkah, Saudi Arabia;
3. Department of Biology, College of Science, Taibah University, Yanbu Governorate, Saudi Arabia;
4. Computational Bioscience Research Center, KAUST, 23955-6900 Thuwal, Makkah, Saudi Arabia;
5. National Center for Palms and Dates, Prince Turki Ibn Abdulaziz Al Awwal Rd, Hittin, 13512 Riyadh, Saudi Arabia;
6. WEQAA Center, Al-Rabwa, 12813 Riyadh, Saudi Arabia;
7. Plant Protection Department Faculty of Agriculture, Ain Shams University, Hadayek Shoubra, P. O 11241, Cairo, Egypt;
8. Core Lab of NMR, KAUST, 23955-6900 Thuwal, Makkah, Saudi Arabia;
9. The Golden Ratio Institute, 13244 Riyadh, Saudi Arabia

Received:2025-07-25 Online:2026-03-25 Published:2026-02-14
Contact: Abdul-Hamid Emwas,E-mail:abdelhamid.emwas@kaust.edu.sa;Lukasz Jaremko,E-mail:lukasz.jaremko@utmb.edu;Mariusz Jaremko,E-mail:mariusz.jaremko@goldenratio.institute
Supported by:
KAUST and The Smart Health Initiative (SHI) are thanked by Mariusz Jaremko for grants from the Baseline (BAS/1/1085-01-01) program for the period of 2021 to 2023. The authors would like to thank King Abdullah University of Science and Technology (KAUST) for providing funding and technical assistance.

Enhancing detection of low-abundance metabolites in proton NMR through band-selective suppression and presaturation

1. Department of Biochemistry & Molecular Biology (BMB), Sealy Institute for Drug Discovery (SIDD), University of Texas Medical Branch (UTMB), Galveston, TX, 77555-1068, USA;
2. Division of Biological and Environmental Sciences and Engineering (BESE), King Abdullah University of Science and Technology (KAUST), 23955-6900, Thuwal, Makkah, Saudi Arabia;
3. Department of Biology, College of Science, Taibah University, Yanbu Governorate, Saudi Arabia;
4. Computational Bioscience Research Center, KAUST, 23955-6900 Thuwal, Makkah, Saudi Arabia;
5. National Center for Palms and Dates, Prince Turki Ibn Abdulaziz Al Awwal Rd, Hittin, 13512 Riyadh, Saudi Arabia;
6. WEQAA Center, Al-Rabwa, 12813 Riyadh, Saudi Arabia;
7. Plant Protection Department Faculty of Agriculture, Ain Shams University, Hadayek Shoubra, P. O 11241, Cairo, Egypt;
8. Core Lab of NMR, KAUST, 23955-6900 Thuwal, Makkah, Saudi Arabia;
9. The Golden Ratio Institute, 13244 Riyadh, Saudi Arabia

通讯作者: Abdul-Hamid Emwas,E-mail:abdelhamid.emwas@kaust.edu.sa;Lukasz Jaremko,E-mail:lukasz.jaremko@utmb.edu;Mariusz Jaremko,E-mail:mariusz.jaremko@goldenratio.institute
基金资助:
KAUST and The Smart Health Initiative (SHI) are thanked by Mariusz Jaremko for grants from the Baseline (BAS/1/1085-01-01) program for the period of 2021 to 2023. The authors would like to thank King Abdullah University of Science and Technology (KAUST) for providing funding and technical assistance.

Abstract

Abstract: Metabolomics provides powerful means to analyze metabolite profiles in biological samples, enabling insights into biochemical changes under genetic, environmental, or pathological conditions. Nuclear Magnetic Resonance (NMR) spectroscopy is central to metabolomics, but its utility is often constrained by the strong and overlapping resonances of abundant components, such as sugars in plant- and food-derived materials, which obscure signals of lower-abundance metabolites. Here, we introduce a modified NMR acquisition method that increases sensitivity and specificity by selectively suppressing dominant signals, while enhancing weaker metabolite signals across the spectrum. The method integrates water presaturation with excitation sculpting (ES), yielding a robust 1D presat-¹H-ES pulse sequence. Validation on a range of sugar-rich samples demonstrated 2-fourfold signal enhancement for low-abundance metabolites compared with conventional ¹H-ES. Multivariate analyses show the method improves reproducibility and discrimination, enabling detection and comparison of low-abundance metabolites not accessible with conventional approaches’. Beyond sugar-rich systems, the method is broadly applicable to other spectral regions where dominant metabolite classes obscure lower-concentration compounds, including primary metabolites and structurally diverse natural products. Overall, the 1D presat-¹H-ES significantly enhances resolution and sensitivity of NMR-based metabolomics, shortens analysis time, and supports more precise profiling for both fundamental studies and translational applications in metabolomics and natural-products discovery.

Key words: NMR spectroscopy, Signal-enhancement, Band-selective inversion, Sugars, Metabolomics

摘要： Metabolomics provides powerful means to analyze metabolite profiles in biological samples, enabling insights into biochemical changes under genetic, environmental, or pathological conditions. Nuclear Magnetic Resonance (NMR) spectroscopy is central to metabolomics, but its utility is often constrained by the strong and overlapping resonances of abundant components, such as sugars in plant- and food-derived materials, which obscure signals of lower-abundance metabolites. Here, we introduce a modified NMR acquisition method that increases sensitivity and specificity by selectively suppressing dominant signals, while enhancing weaker metabolite signals across the spectrum. The method integrates water presaturation with excitation sculpting (ES), yielding a robust 1D presat-¹H-ES pulse sequence. Validation on a range of sugar-rich samples demonstrated 2-fourfold signal enhancement for low-abundance metabolites compared with conventional ¹H-ES. Multivariate analyses show the method improves reproducibility and discrimination, enabling detection and comparison of low-abundance metabolites not accessible with conventional approaches’. Beyond sugar-rich systems, the method is broadly applicable to other spectral regions where dominant metabolite classes obscure lower-concentration compounds, including primary metabolites and structurally diverse natural products. Overall, the 1D presat-¹H-ES significantly enhances resolution and sensitivity of NMR-based metabolomics, shortens analysis time, and supports more precise profiling for both fundamental studies and translational applications in metabolomics and natural-products discovery.

关键词: NMR spectroscopy, Signal-enhancement, Band-selective inversion, Sugars, Metabolomics

Upendra Singh, Renad Z. Al Ahmadi, Ruba Al-Nemi, Manel Dhahri, Mohammed S. Alarawi, Abdul Aziz, Faisal Abdulaziz Bushulaybi, Tamer Abdalla Mashtoly, Abdul-Hamid Emwas, Lukasz Jaremko, Mariusz Jaremko. Enhancing detection of low-abundance metabolites in proton NMR through band-selective suppression and presaturation[J]. Natural Products and Bioprospecting, 2026, 16(1): 16-16.

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Enhancing detection of low-abundance metabolites in proton NMR through band-selective suppression and presaturation

Enhancing detection of low-abundance metabolites in proton NMR through band-selective suppression and presaturation

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