Chiu Abigail, Rahimi Mehdi, Lee Woonghee
Department of Chemistry, University of Colorado Denver, Denver, CO, 80204, USA.
Metabolomics. 2024 Dec 19;21(1):10. doi: 10.1007/s11306-024-02208-w.
Metabolomics is the comprehensive study of small molecules in biological systems. It has recently garnered attention for its wide variety of applications such as diseases, drug treatments, agriculture, and more. As the interest in metabolomics grow, meeting the demands of cutting-edge research requires software tools that not only advance analytical capabilities, but also prioritize user-friendly features.
In response to this need, we present two new computer programs, A-SIMA: Advanced-Software for Interactive Metabolite Analysis and A-MAP: A Multivariate Analysis Program. These tools aim to introduce new capabilities for metabolite identification and data analysis, and thereby advancing the computational methodology in NMR-based metabolomics.
A-SIMA is designed with an easy-to-use graphical user interface which allows users to perform metabolite identification on 1D and 2D NMR data effortlessly with complete control over the identification process. Similarly, A-MAP facilitates multivariate statistical analysis of metabolite data through a straightforward process. It offers analysis options such as Principal Component Analysis and Orthogonal Partial Least Squares-Discriminant Analysis using regions of interests as inputs.
Both A-SIMA and A-MAP are pre-built in the POKY suite, available at https://poky.clas.ucdenver.edu , with tutorial videos on YouTube for guidance on not only the programs, but also installation. The POKY suite is a software program for NMR biomolecular analysis. With the addition of these programs in POKY, researchers and professionals can experience a fully integrated process for every step of their metabolite analysis. Data can also be easily exported from these programs to be applied elsewhere.
The introduction of A-SIMA and A-MAP can be promising tools that can lead significant advancements in metabolomics research. These tools offer enhanced capabilities for metabolite analysis and statistical modelling in a user-friendly manner. Their integration into the POKY suite ensures accessibility, usability, and efficiency.
代谢组学是对生物系统中小分子的全面研究。它最近因其在疾病、药物治疗、农业等众多领域的广泛应用而受到关注。随着对代谢组学兴趣的增长，满足前沿研究的需求需要软件工具，这些工具不仅要提升分析能力，还要优先考虑用户友好的功能。
为满足这一需求，我们推出了两个新的计算机程序，A-SIMA：交互式代谢物分析高级软件和A-MAP：多变量分析程序。这些工具旨在引入代谢物鉴定和数据分析的新功能，从而推动基于核磁共振的代谢组学计算方法的发展。
A-SIMA设计了易于使用的图形用户界面，允许用户轻松地对一维和二维核磁共振数据进行代谢物鉴定，并完全控制鉴定过程。同样，A-MAP通过一个简单的过程促进代谢物数据的多变量统计分析。它提供诸如主成分分析和正交偏最小二乘判别分析等分析选项，使用感兴趣区域作为输入。
A-SIMA和A-MAP都预装在POKY套件中，可在https://poky.clas.ucdenver.edu获取，YouTube上有教程视频，不仅提供有关程序的指导，还包括安装指导。POKY套件是一个用于核磁共振生物分子分析的软件程序。通过在POKY中添加这些程序，研究人员和专业人员可以在代谢物分析的每一步都体验到完全集成的过程。数据也可以很容易地从这些程序中导出，以便在其他地方应用。
A-SIMA和A-MAP的引入可能成为代谢组学研究取得重大进展的有前景的工具。这些工具以用户友好的方式提供了增强的代谢物分析和统计建模能力。它们集成到POKY套件中确保了可访问性、可用性和效率。
