一个开源平台,用于对非目标代谢学进行数据驱动的参考分析
Alejandro Mendoza Cantu1, Julia M Gauglitz1, Wout Bittremieux1
1Department of Computer Science, University of Antwerp, 2020 Antwerp, Belgium.
Journal of the American Society for Mass Spectrometry
|February 17, 2026
概括
参考数据驱动 (RDD) 代谢学从未注释的光谱中识别饮食模式. 这个新平台使RDD分析可访问,从复杂的代谢学数据中获得更深入的生物学见解.
科学领域:
- 代谢学 代谢学 代谢学
- 生物信息学是一种生物信息学.
- 计算生物学 计算生物学
背景情况:
- 非定位的双重质谱 (MS/MS) 代谢学提供了广泛的小分子特征,但往往导致未注释的光谱,阻碍了生物解释.
- 参考数据驱动 (RDD) 代谢学提供了一种方法,通过将它们与精心策划的参考数据集进行比较来对光谱进行上下文化,从而可以推断光谱起源而不需要确切的结构识别.
研究的目的:
- 介绍一个开源的RDD代谢学平台,包括一个Web应用程序和Python包,用于分析代谢学数据.
- 通过消除技术障碍,促进RDD分析在代谢学社区的采用.
主要方法:
- 开发了一个开源的RDD代谢学平台,集成一个Web应用程序和一个Python包.
- 该平台从全球自然产品社会分子网络 (GNPS) 平台产生的分子网络输出直接执行RDD分析.
- 整合工具可用于RDD结果的可视化和统计分析,包括交互式图表,热图,主要组件分析和桑基图.
主要成果:
- 通过使用3500种食品的层次参考数据集,分析了来自食肉动物和素食参与者的便代谢数据来证明平台的实用性.
- RDD分析成功地揭示了饮食组之间的明显分离,突出了从未注释的光谱中提取生物学上有意义的模式的能力.
- 该平台有效地从代谢学数据中提取饮食模式.
结论:
- 提出的RDD代谢学平台显著降低了研究人员实施RDD分析的技术障碍.
- 这种方法可以从复杂的,否则没有注释的代谢学数据中提取生物学上有意义的模式.
- 免费可用的工具使代谢学社区能够从他们的实验中获得更深入的生物学见解.
相关概念视频
01:40Overview of Metabolism
Living cells constantly carry out various chemical reactions which are necessary for their proper functioning. These reactions are interlinked to one another via multiple pathways. The collection of these chemical reactions is known as metabolism.
Plant Metabolism
Sunlight, the primary source of energy in plants, is first absorbed by the chlorophyll pigments present in their leaves. Plants then use this energy to carry out photosynthesis, where water is oxidized into oxygen and carbon dioxide...
Plant Metabolism
Sunlight, the primary source of energy in plants, is first absorbed by the chlorophyll pigments present in their leaves. Plants then use this energy to carry out photosynthesis, where water is oxidized into oxygen and carbon dioxide...
01:25Metabolic Rate
The human body is a powerhouse of energy, with every cell performing numerous functions that require energy. This energy production and consumption is measured by the metabolic rate, which quantifies the total heat generated by all the body's chemical reactions and mechanical work. This measurement helps to determine the rate of kilocalorie (kcal) consumption needed to fuel all ongoing activities.
The Basal Metabolic Rate (BMR) measures the energy expended at rest.
Several factors influence the...
The Basal Metabolic Rate (BMR) measures the energy expended at rest.
Several factors influence the...
01:12Analysis of Population Pharmacokinetic Data
Analysis of population pharmacokinetic data involves studying the behavior of drugs within diverse populations to understand their pharmacokinetic parameters. Traditional pharmacokinetic methods typically involve collecting samples from a few individuals and estimating these parameters. While these methods are commonly used, they have limitations in capturing the variability in drug response among individuals or heterogeneous populations. Population pharmacokinetics is employed to address these...
01:14Analysis Methods of Pharmacokinetic Data: Model and Model-Independent Approaches
Drug disposition in the body is a complex process and can be studied using two major approaches: the model and the model-independent approaches.
The model approach uses mathematical models to describe changes in drug concentration over time. Pharmacokinetic models help characterize drug behavior in patients, predict drug concentration in the body fluids, calculate optimum dosage regimens, and evaluate the risk of toxicity. However, ensuring that the model fits the experimental data accurately...
The model approach uses mathematical models to describe changes in drug concentration over time. Pharmacokinetic models help characterize drug behavior in patients, predict drug concentration in the body fluids, calculate optimum dosage regimens, and evaluate the risk of toxicity. However, ensuring that the model fits the experimental data accurately...
00:59Model-Independent Approaches for Pharmacokinetic Data: Noncompartmental Analysis
Noncompartmental analyses offer an alternative method for describing drug pharmacokinetics without relying on a specific compartmental model. In this approach, the drug's pharmacokinetics are assumed to be linear, with the terminal phase log-linear. This assumption allows for simplified analysis and interpretation of the drug's behavior in the body.
One important characteristic of noncompartmental analyses is that drug exposure increases proportionally with increasing doses. This relationship...
One important characteristic of noncompartmental analyses is that drug exposure increases proportionally with increasing doses. This relationship...
00:54Noncompartmental Analysis: Miscellaneous Pharmacokinetic Parameters
The noncompartmental approach is a widely used method in pharmacokinetics to assess drugs' behaviors in the body. It considers several factors, including clearance, bioavailability, and total volume of distribution.
One key aspect of the noncompartmental approach is determining a drug's total clearance. This can be done by dividing the drug dose by the area under the concentration-time curve from zero to infinity. The area under the concentration-time curve represents the drug's overall...
One key aspect of the noncompartmental approach is determining a drug's total clearance. This can be done by dividing the drug dose by the area under the concentration-time curve from zero to infinity. The area under the concentration-time curve represents the drug's overall...