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An improved machine learning pipeline for urinary volatiles disease detection: Diagnosing diabetes.

ABSTRACT: MOTIVATION:The measurement of disease biomarkers in easily-obtained bodily fluids has opened the door to a new type of non-invasive medical diagnostics. New technologies are being developed and fine-tuned in order to make this possibility a reality. One such technology is Field Asymmetric Ion Mobility Spectrometry (FAIMS), which allows the measurement of volatile organic compounds (VOCs) in biological samples such as urine. These VOCs are known to contain a range of information on the relevant person's metabolism and can in principle be used for disease diagnostic purposes. Key to the effective use of such data are well-developed data processing pipelines, which are necessary to extract the most useful data from the complex underlying biological structure. RESULTS:In this study, we present a new data analysis pipeline for FAIMS data, and demonstrate a number of improvements over previously used methods. We evaluate the effect of a series of candidate operational steps during data processing, such as the use of wavelet transforms, principal component analysis (PCA), and classifier ensembles. We also demonstrate the use of FAIMS data in our pipeline to diagnose diabetes on the basis of a simple urine sample using machine learning classifiers. We present results for data generated from a case-control study of 115 urine samples, collected from 72 type II diabetic patients, with 43 healthy volunteers as negative controls. The resulting pipeline combines the steps that resulted in the best classification model performance. These include the use of a two-dimensional discrete wavelet transform, and the Wilcoxon rank-sum test for feature selection. We are able to achieve a best ROC curve AUC of 0.825 (0.747-0.9, 95% CI) for classification of diabetes vs control. We also note that this result is robust to changes in the data pipeline and different analysis runs, with AUC > 0.80 achieved in a range of cases. This is a substantial improvement in performance over previously used data processing methods in this area. Our ability to make strong statements about FAIMS ability to diagnose diabetes is sadly limited, as we found confounding effects from the demographics when including these data in the pipeline. The demographics alone produced a best AUC of 0.87 (0.795-0.94, 95% CI). While the combination of the demographics and FAIMS data resulted in an improvement on the AUC (0.907; 0.848-0.97, 95% CI), it did not prove to be a significant difference. Nevertheless, the pipeline itself shows a significant improvement in performance over more basic methods which have been used with FAIMS data in the past.

SUBMITTER: Martinez-Vernon AS

PROVIDER: S-EPMC6160042 | biostudies-literature | 2018

REPOSITORIES: biostudies-literature

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An improved machine learning pipeline for urinary volatiles disease detection: Diagnosing diabetes.

Martinez-Vernon Andrea S AS Covington James A JA Arasaradnam Ramesh P RP Esfahani Siavash S O'Connell Nicola N Kyrou Ioannis I Savage Richard S RS

PloS one 20180927 9

<h4>Motivation</h4>The measurement of disease biomarkers in easily-obtained bodily fluids has opened the door to a new type of non-invasive medical diagnostics. New technologies are being developed and fine-tuned in order to make this possibility a reality. One such technology is Field Asymmetric Ion Mobility Spectrometry (FAIMS), which allows the measurement of volatile organic compounds (VOCs) in biological samples such as urine. These VOCs are known to contain a range of information on the re ...[more]

PMID: 30261000

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Project description:Characterization of protein complexes, i.e. sets of proteins assembling into a single larger physical entity, is important, as such assemblies play many essential roles in cells such as gene regulation. From networks of protein-protein interactions, potential protein complexes can be identified computationally through the application of community detection methods, which flag groups of entities interacting with each other in certain patterns. Most community detection algorithms tend to be unsupervised and assume that communities are dense network subgraphs, which is not always true, as protein complexes can exhibit diverse network topologies. The few existing supervised machine learning methods are serial and can potentially be improved in terms of accuracy and scalability by using better-suited machine learning models and parallel algorithms. Here, we present Super.Complex, a distributed, supervised AutoML-based pipeline for overlapping community detection in weighted networks. We also propose three new evaluation measures for the outstanding issue of comparing sets of learned and known communities satisfactorily. Super.Complex learns a community fitness function from known communities using an AutoML method and applies this fitness function to detect new communities. A heuristic local search algorithm finds maximally scoring communities, and a parallel implementation can be run on a computer cluster for scaling to large networks. On a yeast protein-interaction network, Super.Complex outperforms 6 other supervised and 4 unsupervised methods. Application of Super.Complex to a human protein-interaction network with ~8k nodes and ~60k edges yields 1,028 protein complexes, with 234 complexes linked to SARS-CoV-2, the COVID-19 virus, with 111 uncharacterized proteins present in 103 learned complexes. Super.Complex is generalizable with the ability to improve results by incorporating domain-specific features. Learned community characteristics can also be transferred from existing applications to detect communities in a new application with no known communities. Code and interactive visualizations of learned human protein complexes are freely available at: https://sites.google.com/view/supercomplex/super-complex-v3-0.

Dataset Information

An improved machine learning pipeline for urinary volatiles disease detection: Diagnosing diabetes.

Publications

An improved machine learning pipeline for urinary volatiles disease detection: Diagnosing diabetes.

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