Data for Detection of 15N-labeled Metabolites in Microbial Extracts using AI-Designed Broadband Pulses for 1H, 15N Heteronuclear NMR Spectroscopy

Abstract

This dataset contains the pulse sequence and radiofrequency (RF) shapes for a novel 2D 1H–15N Broadband Heteronuclear Single Quantum Coherence (BB-HSQC) NMR experiment. The data includes an optimized Bruker pulse sequence (bbhsqcetf3gpsi2.3) and AI-designed broadband RF pulse shapes that significantly enhance spectral sensitivity across the full range of 15N chemical shifts.

Approximately 40% of bacterial and mammalian metabolites contain nitrogen-based moieties (amides, amines, imines), making their detection crucial for comprehensive metabolomics studies. Traditional NMR experiments face challenges at high magnetic fields due to the difficulty of achieving uniform excitation across the wide 15N chemical shift range. Our AI-designed universal 180° pulse for both inversion and refocusing operations overcomes these limitations.

The value of this data lies in its ability to improve the identification and quantification of nitrogen-containing metabolites in biological samples. We've demonstrated its effectiveness by analyzing crude extracts of Micromonospora sp. WMMC264, a microbial strain that produces siderophores for iron absorption.

We are releasing this data to advance metabolomics research and provide the scientific community with improved tools for studying nitrogen-containing compounds. The implementation of these AI-designed pulses in 2D 1H–15N BB-HSQC experiments will contribute to more sensitive and accurate analysis of complex biological fluids and cell extracts, expanding the catalog of NMR-detected metabolites.