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Background. Emerging technologies now allow for mass spectrometry based profiling of up to thousands of small molecule metabolites (metabolomics) in an increasing number of biosamples. While offering great promise for revealing insight into…

As metabolomics datasets are becoming larger and more complex, there is an increasing need for model-based data integration and analysis to optimally leverage these data. Dynamical models of metabolism allow for the integration of…

Quantitative Methods · Quantitative Biology 2023-11-29 Polina Lakrisenko , Daniel Weindl

Metabolomic data sets provide a direct read-out of cellular phenotypes and are increasingly generated to study biological questions. Our previous work revealed the potential of analyzing extracellular metabolomic data in the context of the…

Molecular Networks · Quantitative Biology 2016-06-10 Maike K. Aurich , Ronan M. T. Fleming , Ines Thiele

The utilization of statistical methods an their applications within the new field of study known as Topological Data Analysis has has tremendous potential for broadening our exploration and understanding of complex, high-dimensional data…

Applications · Statistics 2016-07-19 Patrick S. Medina , R. W. Doerge

Metabolomics is becoming a mature part of analytical chemistry as evidenced by the growing number of publications and attendees of international conferences dedicated to this topic. Yet, a systematic treatment of the fundamental structure…

Quantitative Methods · Quantitative Biology 2019-06-19 Age K. Smilde , Thomas Hankemeier

High throughput metabolomics data are fraught with both non-ignorable missing observations and unobserved factors that influence a metabolite's measured concentration, and it is well known that ignoring either of these complications can…

Methodology · Statistics 2019-09-09 Chris McKennan , Carole Ober , Dan Nicolae

The success of metabolomics studies depends upon the "fitness" of each biological sample used for analysis: it is critical that metabolite levels reported for a biological sample represent an accurate snapshot of the studied organism's…

Quantitative Methods · Quantitative Biology 2015-06-16 Barry M. Slaff , Shane T. Jensen , Aalim M. Weljie

With advances in high-resolution mass spectrometry technologies, metabolomics data are increasingly used to investigate biological mechanisms underlying associations between exposures and health outcomes in clinical and epidemiological…

Applications · Statistics 2025-03-19 Yuzi Zhang , Donghai Liang , Youran Tan , Anne L. Dunlop , Howard H. Chang

Untargeted metabolomics based on liquid chromatography-mass spectrometry technology is quickly gaining widespread application given its ability to depict the global metabolic pattern in biological samples. However, the data is noisy and…

Methodology · Statistics 2026-03-24 Guoxuan Ma , Jian Kang , Tianwei Yu

Systematic variation is a common issue in metabolomics data analysis. Therefore, different scaling and normalization techniques are used to preprocess the data for metabolomics data analysis. Although several scaling methods are available…

Machine Learning · Statistics 2022-08-02 Biplab Biswas , Nishith Kumar , Md Aminul Hoque , Md Ashad Alam

Deep neural networks have become prevalent in human analysis, boosting the performance of applications, such as biometric recognition, action recognition, as well as person re-identification. However, the performance of such networks scales…

Computer Vision and Pattern Recognition · Computer Science 2022-08-22 Indu Joshi , Marcel Grimmer , Christian Rathgeb , Christoph Busch , Francois Bremond , Antitza Dantcheva

Metabolomic data can potentially enable accurate, non-invasive and low-cost prediction of coronary artery disease. Regression-based analytical approaches however might fail to fully account for interactions between metabolites, rely on a…

Background: Determining sample sizes for metabolomic experiments is important but due to the complexity of these experiments, there are currently no standard methods for sample size estimation in metabolomics. Since pilot studies are rarely…

While manufacturers have been generating highly distributed data from various systems, devices and applications, a number of challenges in both data management and data analysis require new approaches to support the big data era. These…

Databases · Computer Science 2018-12-14 JunPing Wang , WenSheng Zhang , YouKang Shi , ShiHui Duan , Jin Liu

Large Language Models (LLMs) have demonstrated remarkable capabilities on general text; however, their proficiency in specialized scientific domains that require deep, interconnected knowledge remains largely uncharacterized. Metabolomics…

Computation and Language · Computer Science 2025-10-17 Yuxing Lu , Xukai Zhao , J. Ben Tamo , Micky C. Nnamdi , Rui Peng , Shuang Zeng , Xingyu Hu , Jinzhuo Wang , May D. Wang

In the era of big data, standard analysis tools may be inadequate for making inference and there is a growing need for more efficient and innovative ways to collect, process, analyze and interpret the massive and complex data. We provide an…

Machine Learning · Computer Science 2021-11-30 Zhe Fei , Yevgen Ryeznik , Oleksandr Sverdlov , Chee Wei Tan , Weng Kee Wong

Living systems continuously transform matter and energy through the chemical processes that constitute their metabolism. The overall metabolic rate of an organism correlates positively with its body mass, however both the exact scaling…

Soft Condensed Matter · Physics 2026-03-19 Efe Ilker , Michael Hinczewski , Xingbo Yang , Frank Jülicher

Metabolomics is a key approach in modern functional genomics and systems biology. Due to the complexity of metabolomics data, the variety of experimental designs, and the variety of existing bioinformatics tools, providing experimenters…

Workflow technology is rapidly evolving and, rather than being limited to modeling the control flow in business processes, is becoming a key mechanism to perform advanced data management, such as big data analytics. This survey focuses on…

Databases · Computer Science 2017-01-27 Georgia Kougka , Anastasios Gounaris , Alkis Simitsis

Multimodal data modeling has emerged as a powerful approach in clinical research, enabling the integration of diverse data types such as imaging, genomics, wearable sensors, and electronic health records. Despite its potential to improve…

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