Dataset Information

Opening the Random Forest Black Box of the Metabolome by the Application of Surrogate Minimal Depth.

ABSTRACT: For the untargeted analysis of the metabolome of biological samples with liquid chromatography-mass spectrometry (LC-MS), high-dimensional data sets containing many different metabolites are obtained. Since the utilization of these complex data is challenging, different machine learning approaches have been developed. Those methods are usually applied as black box classification tools, and detailed information about class differences that result from the complex interplay of the metabolites are not obtained. Here, we demonstrate that this information is accessible by the application of random forest (RF) approaches and especially by surrogate minimal depth (SMD) that is applied to metabolomics data for the first time. We show this by the selection of important features and the evaluation of their mutual impact on the multi-level classification of white asparagus regarding provenance and biological identity. SMD enables the identification of multiple features from the same metabolites and reveals meaningful biological relations, proving its high potential for the comprehensive utilization of high-dimensional metabolomics data.

SUBMITTER: Wenck S

PROVIDER: S-EPMC8781913 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature

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Opening the Random Forest Black Box of the Metabolome by the Application of Surrogate Minimal Depth.

Wenck Soeren S Creydt Marina M Hansen Jule J Gärber Florian F Fischer Markus M Seifert Stephan S

Metabolites 20211221 1

For the untargeted analysis of the metabolome of biological samples with liquid chromatography-mass spectrometry (LC-MS), high-dimensional data sets containing many different metabolites are obtained. Since the utilization of these complex data is challenging, different machine learning approaches have been developed. Those methods are usually applied as black box classification tools, and detailed information about class differences that result from the complex interplay of the metabolites are ...[more]

PMID: 35050127

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Project description:ObjectiveThe internal workings ofmachine learning algorithms are complex and considered as low-interpretation "black box" models, making it difficult for domain experts to understand and trust these complex models. The study uses metabolic syndrome (MetS) as the entry point to analyze and evaluate the application value of model interpretability methods in dealing with difficult interpretation of predictive models.MethodsThe study collects data from a chain of health examination institution in Urumqi from 2017 ~ 2019, and performs 39,134 remaining data after preprocessing such as deletion and filling. RFE is used for feature selection to reduce redundancy; MetS risk prediction models (logistic, random forest, XGBoost) are built based on a feature subset, and accuracy, sensitivity, specificity, Youden index, and AUROC value are used to evaluate the model classification performance; post-hoc model-agnostic interpretation methods (variable importance, LIME) are used to interpret the results of the predictive model.ResultsEighteen physical examination indicators are screened out by RFE, which can effectively solve the problem of physical examination data redundancy. Random forest and XGBoost models have higher accuracy, sensitivity, specificity, Youden index, and AUROC values compared with logistic regression. XGBoost models have higher sensitivity, Youden index, and AUROC values compared with random forest. The study uses variable importance, LIME and PDP for global and local interpretation of the optimal MetS risk prediction model (XGBoost), and different interpretation methods have different insights into the interpretation of model results, which are more flexible in model selection and can visualize the process and reasons for the model to make decisions. The interpretable risk prediction model in this study can help to identify risk factors associated with MetS, and the results showed that in addition to the traditional risk factors such as overweight and obesity, hyperglycemia, hypertension, and dyslipidemia, MetS was also associated with other factors, including age, creatinine, uric acid, and alkaline phosphatase.ConclusionThe model interpretability methods are applied to the black box model, which can not only realize the flexibility of model application, but also make up for the uninterpretable defects of the model. Model interpretability methods can be used as a novel means of identifying variables that are more likely to be good predictors.

Dataset Information

Opening the Random Forest Black Box of the Metabolome by the Application of Surrogate Minimal Depth.

Publications

Opening the Random Forest Black Box of the Metabolome by the Application of Surrogate Minimal Depth.

Similar Datasets

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