Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, United States.
Campus Chemical Instrument Center, The Ohio State University, Columbus, Ohio 43210, United States.
Anal Chem. 2024 Oct 29;96(43):17174-17183. doi: 10.1021/acs.analchem.4c02688. Epub 2024 Oct 20.
The field of metabolomics, which is quintessential in today's omics research, involves the large-scale detection, identification, and quantification of small-molecule metabolites in a wide range of biological samples. Nuclear magnetic resonance spectroscopy (NMR) has emerged as a powerful tool for metabolomics due to its high resolution, reproducibility, and exceptional quantitative nature. One of the key bottlenecks of metabolomics studies, however, remains the accurate and automated analysis of the resulting NMR spectra with good accuracy and minimal human intervention. Here, we present the COLMAR1d platform, consisting of a public web server and an optimized database, for one-dimensional (1D) NMR-based metabolomics analysis to address these challenges. The COLMAR1d database comprises more than 480 metabolites from GISSMO enabling a database query of spectra measured at arbitrary magnetic field strengths, as is demonstrated for spectra acquired between H resonance frequencies of 80 MHz and 1.2 GHz of mouse serum, DMEM cell growth medium, and wine. COLMAR1d combines the GISSMO metabolomics database concept with the latest tools for automated processing, spectral deconvolution, database querying, and globally optimized mixture analysis for improved accuracy and efficiency. By leveraging advanced computational algorithms, COLMAR1d offers a user-friendly, automated platform for quantitative 1D NMR-based metabolomics analysis allowing a wide range of applications, including biomarker discovery, metabolic pathway elucidation, and integration with multiomics strategies.
代谢组学领域在当今的组学研究中至关重要，它涉及对广泛生物样本中小分子代谢物的大规模检测、鉴定和定量。由于具有高分辨率、重现性和出色的定量性质，核磁共振波谱（NMR）已成为代谢组学的有力工具。然而，代谢组学研究的一个关键瓶颈仍然是对产生的 NMR 光谱进行准确和自动化的分析，同时具有良好的准确性和最小的人为干预。在这里，我们提出了 COLMAR1d 平台，它由一个公共网络服务器和一个优化的数据库组成，用于基于一维（1D）NMR 的代谢组学分析，以解决这些挑战。COLMAR1d 数据库包含来自 GISSMO 的超过 480 种代谢物，能够对在任意磁场强度下测量的光谱进行数据库查询，正如在 80 MHz 和 1.2 GHz 之间的 H 共振频率下获取的小鼠血清、DMEM 细胞生长培养基和葡萄酒的光谱中所展示的那样。COLMAR1d 将 GISSMO 代谢组学数据库概念与用于自动化处理、光谱解卷积、数据库查询和全局优化混合物分析的最新工具相结合，以提高准确性和效率。通过利用先进的计算算法，COLMAR1d 提供了一个用户友好、自动化的平台，用于基于定量 1D NMR 的代谢组学分析，允许广泛的应用，包括生物标志物发现、代谢途径阐明以及与多组学策略的整合。
