scholarly journals Missing Value Imputation Approach for Mass Spectrometry-based Metabolomics Data

2017 ◽  
Author(s):  
Runmin Wei ◽  
Jingye Wang ◽  
Mingming Su ◽  
Erik Jia ◽  
Tianlu Chen ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Missing Values ◽  
Pearson Correlation ◽  
Imputation Accuracy ◽  
Metabolomics Data ◽  
Missing Value ◽  
Sample Distribution ◽  
Imputation Methods ◽  
Missing Value Imputation ◽  
Squared Error

AbstractIntroductionMissing values exist widely in mass-spectrometry (MS) based metabolomics data. Various methods have been applied for handling missing values, but the selection of methods can significantly affect following data analyses and interpretations. According to the definition, there are three types of missing values, missing completely at random (MCAR), missing at random (MAR), and missing not at random (MNAR).ObjectivesThe aim of this study was to comprehensively compare common imputation methods for different types of missing values using two separate metabolomics data sets (977 and 198 serum samples respectively) to propose a strategy to deal with missing values in metabolomics studies.MethodsImputation methods included zero, half minimum (HM), mean, median, random forest (RF), singular value decomposition (SVD), k-nearest neighbors (kNN), and quantile regression imputation of left-censored data (QRILC). Normalized root mean squared error (NRMSE) and NRMSE-based sum of ranks (SOR) were applied to evaluate the imputation accuracy for MCAR/MAR and MNAR correspondingly. Principal component analysis (PCA)/partial least squares (PLS)-Procrustes sum of squared error were used to evaluate the overall sample distribution. Student’s t-test followed by Pearson correlation analysis was conducted to evaluate the effect of imputation on univariate statistical analysis.ResultsOur findings demonstrated that RF imputation performed the best for MCAR/MAR and QRILC was the favored one for MNAR.ConclusionCombining with “modified 80% rule”, we proposed a comprehensive strategy and developed a public-accessible web-tool for missing value imputation in metabolomics data.

A New Approach of Outlier-robust Missing Value Imputation for Metabolomics Data Analysis

2018 ◽  
Vol 14 (1) ◽  
pp. 43-52 ◽  
Author(s):  
Nishith Kumar ◽  
Md. Aminul Hoque ◽  
Md. Shahjaman ◽  
S.M. Shahinul Islam ◽  
Md. Nurul Haque Mollah
Keyword(s):  
Mass Spectrometry ◽  
Data Analysis ◽  
Missing Values ◽  
Real Data ◽  
Gas Chromatography Mass Spectrometry ◽  
Data Generation ◽  
Metabolomics Data ◽  
Missing Value ◽  
Missing Value Imputation ◽  
Chromatography Mass Spectrometry

Background: Metabolomics data generation and quantification are different from other types of molecular “omics” data in bioinformatics. Mass spectrometry (MS) based (gas chromatography mass spectrometry (GC-MS), liquid chromatography mass spectrometry (LC-MS), etc.) metabolomics data frequently contain missing values that make some quantitative analysis complex. Typically metabolomics datasets contain 10% to 20% missing values that originate from several reasons, like analytical, computational as well as biological hazard. Imputation of missing values is a very important and interesting issue for further metabolomics data analysis. </P><P> Objective: This paper introduces a new algorithm for missing value imputation in the presence of outliers for metabolomics data analysis. </P><P> Method: Currently, the most well known missing value imputation techniques in metabolomics data are knearest neighbours (kNN), random forest (RF) and zero imputation. However, these techniques are sensitive to outliers. In this paper, we have proposed an outlier robust missing imputation technique by minimizing twoway empirical mean absolute error (MAE) loss function for imputing missing values in metabolomics data. Results: We have investigated the performance of the proposed missing value imputation technique in a comparison of the other traditional imputation techniques using both simulated and real data analysis in the absence and presence of outliers. Conclusion: Results of both simulated and real data analyses show that the proposed outlier robust missing imputation technique is better performer than the traditional missing imputation methods in both absence and presence of outliers.

scholarly journals Missing value imputation in proximity extension assay-based targeted proteomics data

PLoS ONE ◽  
2020 ◽  
Vol 15 (12) ◽  
pp. e0243487
Author(s):  
Michael Lenz ◽  
Andreas Schulz ◽  
Thomas Koeck ◽  
Steffen Rapp ◽  
Markus Nagler ◽  
...  
Keyword(s):  
Missing Values ◽  
Signal To Noise Ratio ◽  
Pearson Correlation ◽  
Imputation Accuracy ◽  
Targeted Proteomics ◽  
Proteomics Data ◽  
Missing Value ◽  
Missing Value Imputation ◽  
Protein Levels ◽  
Missing Completely At Random

Targeted proteomics utilizing antibody-based proximity extension assays provides sensitive and highly specific quantifications of plasma protein levels. Multivariate analysis of this data is hampered by frequent missing values (random or left censored), calling for imputation approaches. While appropriate missing-value imputation methods exist, benchmarks of their performance in targeted proteomics data are lacking. Here, we assessed the performance of two methods for imputation of values missing completely at random, the previously top-benchmarked ‘missForest’ and the recently published ‘GSimp’ method. Evaluation was accomplished by comparing imputed with remeasured relative concentrations of 91 inflammation related circulating proteins in 86 samples from a cohort of 645 patients with venous thromboembolism. The median Pearson correlation between imputed and remeasured protein expression values was 69.0% for missForest and 71.6% for GSimp (p = 5.8e-4). Imputation with missForest resulted in stronger reduction of variance compared to GSimp (median relative variance of 25.3% vs. 68.6%, p = 2.4e-16) and undesired larger bias in downstream analyses. Irrespective of the imputation method used, the 91 imputed proteins revealed large variations in imputation accuracy, driven by differences in signal to noise ratio and information overlap between proteins. In summary, GSimp outperformed missForest, while both methods show good overall imputation accuracy with large variations between proteins.

scholarly journals NAguideR: performing and prioritizing missing value imputations for consistent bottom-up proteomic analyses

2020 ◽  
Vol 48 (14) ◽  
pp. e83-e83 ◽  
Author(s):  
Shisheng Wang ◽  
Wenxue Li ◽  
Liqiang Hu ◽  
Jingqiu Cheng ◽  
Hao Yang ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Quantitative Proteomics ◽  
Missing Values ◽  
Protein Complexes ◽  
Label Free ◽  
Missing Value ◽  
Imputation Methods ◽  
Data Independent Acquisition ◽  
Low Performance ◽  
User Friendly

Abstract Mass spectrometry (MS)-based quantitative proteomics experiments frequently generate data with missing values, which may profoundly affect downstream analyses. A wide variety of imputation methods have been established to deal with the missing-value issue. To date, however, there is a scarcity of efficient, systematic, and easy-to-handle tools that are tailored for proteomics community. Herein, we developed a user-friendly and powerful stand-alone software, NAguideR, to enable implementation and evaluation of different missing value methods offered by 23 widely used missing-value imputation algorithms. NAguideR further evaluates data imputation results through classic computational criteria and, unprecedentedly, proteomic empirical criteria, such as quantitative consistency between different charge-states of the same peptide, different peptides belonging to the same proteins, and individual proteins participating protein complexes and functional interactions. We applied NAguideR into three label-free proteomic datasets featuring peptide-level, protein-level, and phosphoproteomic variables respectively, all generated by data independent acquisition mass spectrometry (DIA-MS) with substantial biological replicates. The results indicate that NAguideR is able to discriminate the optimal imputation methods that are facilitating DIA-MS experiments over those sub-optimal and low-performance algorithms. NAguideR further provides downloadable tables and figures supporting flexible data analysis and interpretation. NAguideR is freely available at http://www.omicsolution.org/wukong/NAguideR/ and the source code: https://github.com/wangshisheng/NAguideR/.

scholarly journals GSimp: A Gibbs sampler based left-censored missing value imputation approach for metabolomics studies

2017 ◽  
Author(s):  
Runmin Wei ◽  
Jingye Wang ◽  
Erik Jia ◽  
Tianlu Chen ◽  
Yan Ni ◽  
...  
Keyword(s):  
Gibbs Sampler ◽  
Real World ◽  
Missing Values ◽  
Statistical Analyses ◽  
Targeted Metabolomics ◽  
Missing Not At Random ◽  
Missing Value ◽  
Imputation Methods ◽  
Missing Value Imputation ◽  
Imputation Approach

AbstractLeft-censored missing values commonly exist in targeted metabolomics datasets and can be considered as missing not at random (MNAR). Improper data processing procedures for missing values will cause adverse impacts on subsequent statistical analyses. However, few imputation methods have been developed and applied to the situation of MNAR in the field of metabolomics. Thus, a practical left-censored missing value imputation method is urgently needed. We have developed an iterative Gibbs sampler based left-censored missing value imputation approach (GSimp). We compared GSimp with other three imputation methods on two real-world targeted metabolomics datasets and one simulation dataset using our imputation evaluation pipeline. The results show that GSimp outperforms other imputation methods in terms of imputation accuracy, observation distribution, univariate and multivariate analyses, and statistical sensitivity. The R code for GSimp, evaluation pipeline, vignette, real-world and simulated targeted metabolomics datasets are available at: https://github.com/WandeRum/GSimp.Author summaryMissing values caused by the limit of detection/quantification (LOD/LOQ) were widely observed in mass spectrometry (MS)-based targeted metabolomics studies and could be recognized as missing not at random (MNAR). MNAR leads to biased parameter estimations and jeopardizes following statistical analyses in different aspects, such as distorting sample distribution, impairing statistical power, etc. Although a wide range of missing value imputation methods was developed for –omics studies, a limited number of methods was designed appropriately for the situation of MNAR currently. To alleviate problems caused by MNAR and facilitate targeted metabolomics studies, we developed a Gibbs sampler based missing value imputation approach, called GSimp, which is public-accessible on GitHub. And we compared our method with existing approaches using an imputation evaluation pipeline on real-world and simulated metabolomics datasets to demonstrate the superiority of our method from different perspectives.

scholarly journals Missing Value Imputation Approach for Mass Spectrometry-based Metabolomics Data

2018 ◽  
Vol 8 (1) ◽  
Author(s):  
Runmin Wei ◽  
Jingye Wang ◽  
Mingming Su ◽  
Erik Jia ◽  
Shaoqiu Chen ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Metabolomics Data ◽  
Missing Value ◽  
Missing Value Imputation ◽  
Imputation Approach

scholarly journals Metabolomic Biomarker Identification in Presence of Outliers and Missing Values

2017 ◽  
Vol 2017 ◽  
pp. 1-11 ◽  
Author(s):  
Nishith Kumar ◽  
Md. Aminul Hoque ◽  
Md. Shahjaman ◽  
S. M. Shahinul Islam ◽  
Md. Nurul Haque Mollah
Keyword(s):  
Data Analysis ◽  
High Throughput ◽  
Missing Values ◽  
Real Data ◽  
Data Matrix ◽  
Metabolomics Data ◽  
Missing Value ◽  
Biomarker Identification ◽  
Missing Value Imputation ◽  
High Throughput Technology

Metabolomics is the sophisticated and high-throughput technology based on the entire set of metabolites which is known as the connector between genotypes and phenotypes. For any phenotypic changes, potential metabolite (biomarker) identification is very important because it provides diagnostic as well as prognostic markers and can help to develop new biomolecular therapy. Biomarker identification from metabolomics data analysis is hampered by the use of high-throughput technology that provides high dimensional data matrix which contains missing values as well as outliers. However, missing value imputation and outliers handling techniques play important role in identifying biomarker correctly. Although several missing value imputation techniques are available, outliers deteriorate the accuracy of imputation as well as the accuracy of biomarker identification. Therefore, in this paper we have proposed a new biomarker identification technique combining the groupwise robust singular value decomposition, t-test, and fold-change approach that can identify biomarkers more correctly from metabolomics dataset. We have also compared the performance of the proposed technique with those of other traditional techniques for biomarker identification using both simulated and real data analysis in absence and presence of outliers. Using our proposed method in hepatocellular carcinoma (HCC) dataset, we have also identified the four upregulated and two downregulated metabolites as potential metabolomic biomarkers for HCC disease.

scholarly journals Kernel weighted least square approach for imputing missing values of metabolomics data

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Nishith Kumar ◽  
Md. Aminul Hoque ◽  
Masahiro Sugimoto
Keyword(s):  
Missing Data ◽  
Large Scale ◽  
Missing Values ◽  
Kernel Weight ◽  
Least Square ◽  
Data Matrix ◽  
Data Imputation ◽  
Metabolomics Data ◽  
Missing Value ◽  
Missing Data Imputation

AbstractMass spectrometry is a modern and sophisticated high-throughput analytical technique that enables large-scale metabolomic analyses. It yields a high-dimensional large-scale matrix (samples × metabolites) of quantified data that often contain missing cells in the data matrix as well as outliers that originate for several reasons, including technical and biological sources. Although several missing data imputation techniques are described in the literature, all conventional existing techniques only solve the missing value problems. They do not relieve the problems of outliers. Therefore, outliers in the dataset decrease the accuracy of the imputation. We developed a new kernel weight function-based proposed missing data imputation technique that resolves the problems of missing values and outliers. We evaluated the performance of the proposed method and other conventional and recently developed missing imputation techniques using both artificially generated data and experimentally measured data analysis in both the absence and presence of different rates of outliers. Performances based on both artificial data and real metabolomics data indicate the superiority of our proposed kernel weight-based missing data imputation technique to the existing alternatives. For user convenience, an R package of the proposed kernel weight-based missing value imputation technique was developed, which is available at https://github.com/NishithPaul/tWLSA.

scholarly journals A data-driven missing value imputation approach for longitudinal datasets

2021 ◽  
Author(s):  
Caio Ribeiro ◽  
Alex A. Freitas
Keyword(s):  
Missing Data ◽  
Longitudinal Data ◽  
Missing Values ◽  
Error Rates ◽  
Imputation Method ◽  
Data Driven ◽  
Missing Value ◽  
Missing Value Imputation ◽  
Human Ageing ◽  
Imputation Approach

AbstractLongitudinal datasets of human ageing studies usually have a high volume of missing data, and one way to handle missing values in a dataset is to replace them with estimations. However, there are many methods to estimate missing values, and no single method is the best for all datasets. In this article, we propose a data-driven missing value imputation approach that performs a feature-wise selection of the best imputation method, using known information in the dataset to rank the five methods we selected, based on their estimation error rates. We evaluated the proposed approach in two sets of experiments: a classifier-independent scenario, where we compared the applicabilities and error rates of each imputation method; and a classifier-dependent scenario, where we compared the predictive accuracy of Random Forest classifiers generated with datasets prepared using each imputation method and a baseline approach of doing no imputation (letting the classification algorithm handle the missing values internally). Based on our results from both sets of experiments, we concluded that the proposed data-driven missing value imputation approach generally resulted in models with more accurate estimations for missing data and better performing classifiers, in longitudinal datasets of human ageing. We also observed that imputation methods devised specifically for longitudinal data had very accurate estimations. This reinforces the idea that using the temporal information intrinsic to longitudinal data is a worthwhile endeavour for machine learning applications, and that can be achieved through the proposed data-driven approach.

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