Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Optimization of Imputation Strategies for High-Resolution Gas Chromatography-Mass Spectrometry (HR GC-MS) Metabolomics Data

ABSTRACT: Gas chromatography-coupled mass spectrometry (GC-MS) has been used in biomedical research to analyze volatile, non-polar, and polar metabolites in a wide array of sample types. Despite advances in technology, missing values are still common in metabolomics datasets and must be properly handled. We evaluated the performance of ten commonly used missing value imputa-tion methods with metabolites analyzed on an HR GC-MS instrument. By introducing missing values into the complete (i.e., data without any missing values) NIST plasma dataset we demon-strate that Random Forest (RF), Glmnet Ridge Regression (GRR), and Bayesian Principal Com-ponent Analysis (BPCA) shared the lowest Root Mean Squared Error (RMSE) in technical repli-cate data. Further examination of these three methods in data from baboon plasma and liver samples demonstrated they all maintained high accuracy. Overall, our analysis suggests that any of the three imputation methods can be applied effectively to untargeted metabolomics datasets with high accuracy. However, it is important to note that imputation will alter the correlation structure of the dataset, and bias downstream regression coefficients and p-values.

ORGANISM(S): Papio Hamadryas Baboon

TISSUE(S): Liver, Blood

SUBMITTER: Isaac Ampong

PROVIDER: ST002132 | MetabolomicsWorkbench | Fri Apr 01 00:00:00 BST 2022

REPOSITORIES: MetabolomicsWorkbench

ACCESS DATA

Json Xml

Dataset's files

Source:

			Action	DRS
	mwtab	Other

Items per page:

1 - 1 of 1

Similar Datasets

A systematic evaluation of pattern discovery algorithms

Project description:Pattern discovery algorithms are methods for discovering recurrent, non-random motifs widely used in the analysis of biological sequences. Many algorithms exist but few comparisons have been made amongst them. We systematically profile eight representative methods at multiple parameter settings across 174 diverse experimental datasets, including ten novel ChIP-on-chip datasets. We executed 16,777 pattern discovery analyses to assess prediction accuracy, CPU usage and memory consumption. For 144 datasets we developed a gold-standard using machine-learning algorithms; cross-validation was used for the remaining datasets. Performance was highly disparate, with median accuracy ranging from 32% to 96%. Importantly we were unable to replicate previously reported algorithm-rankings, emphasizing the need to use many and diverse experimental datasets. We found deterministic algorithms like Projection and Oligo/Dyad had the highest prediction accuracy. Computational efficiency was not linearly related to dataset size and becomes critical: some algorithms are intractably slow on large datasets. This work provides the first combined assessment of the CPU, memory, and prediction accuracies of pattern discovery algorithms on real experimental datasets. HL60-Mnt-ChIP: ChIP-Chip with 10 biological replicates HL60-Trrap-ChIP: ChIP-Chip with 13 biological replicates

2010-05-19 | E-GEOD-15370 | biostudies-arrayexpress

Dilution Series imputation, LC MS/MS

Project description:Missing values in proteomic data sets have real consequences on downstream data analysis and reproducibility. Although several imputation methods exist to handle missing values, no single imputation method is best suited for a diverse range of data sets, and no clear strategy exists for evaluating imputation methods for large-scale DIA-MS data sets, especially at different levels of protein quantification. To navigate through the different imputation strategies available in the literature, we have established a workflow to assess imputation methods on large-scale label-free DIA-MS data sets. We used three DIA-MS data sets with real missing values to evaluate eight different imputation methods with multiple parameters at different levels of protein quantification; dilution series data set, a small pilot data set, and a larger proteomic data set.

2021-05-07 | PXD023012 | Pride

Pilot data for Imputation, LC-MS/MS

2021-05-07 | PXD022996 | Pride

Ovarian cancer imputation analysis, LC MS/MS

2021-05-07 | PXD023040 | Pride

A systematic evaluation of pattern discovery algorithms

2009-11-24 | GSE15370 | GEO

YangziChen2024 - Metabolic Machine Learning Predictor Model for Diagnosis of Gastric Cancer

Project description:The paper "Metabolomic Machine Learning Predictor for Diagnosis and Prognosis of Gastric Cancer" addresses the need for non-invasive diagnostic tools for gastric cancer (GC). Traditional methods like endoscopy are invasive and expensive. The authors conducted a targeted metabolomics analysis of 702 plasma samples to develop machine learning models for GC diagnosis and prognosis. The diagnostic model, using 10 metabolites, achieved a sensitivity of 0.905, outperforming conventional protein marker-based methods. The prognostic model effectively stratified patients into risk groups, surpassing traditional clinical models. I have successfully reproduced the diagnosis model from the paper. This machine learning-based system differentiates GC patients from non-GC controls using metabolomics data from plasma samples analyzed by liquid chromatography-mass spectrometry (LC-MS). The model focuses on 10 metabolites, including succinate, uridine, lactate, and serotonin. Employing LASSO regression and a random forest classifier, the model achieved an AUROC of 0.967, with a sensitivity of 0.854 and specificity of 0.926. This model significantly outperforms traditional diagnostic methods and underscores the potential of integrating machine learning with metabolomics for early GC detection and treatment.

2024-07-23 | MODEL2407230001 | BioModels

Membrane enriched temperature series proteome of Francisella tularensis subspecies novicida in wild type and lipid A acyltransferase null mutants.

Project description:Quantitative proteomics has matured into an established tool and longitudinal proteomic experiments have begun to emerge. However, no effective, simple-to-use differential expression method for longitudinal proteomics data has been released. Typically, such data is noisy, contains missing values, has only few time points and biological replicates. To address this need, we provide a comprehensive evaluation of several existing differential expression methods for high-throughput longitudinal omics data and introduce a new method, Robust longitudinal Differential Expression (RolDE). To evaluate the longitudinal differential expression methods in a real proteomics study setting, we generated and used an experimental membrane enriched longitudinal proteomics data of Francisella tularensis subspecies novicida (Fn). For evaluation of the methods, differential expression between the null mutant and the wild type strains was investigated,while their growth at different temperatures offered a surrogate for the different time points. Technical replicates of the samples were used to form technical replicate datasets analyzed with the different methods to evaluate the reproducibility of the methods. In addition, the Fn dataset with known protein modifications, was used to explore the evaluated methods ability to detect these proteins and other closely associated pathway proteins expected to be affected.

2023-01-24 | PXD025439 | Pride

DDA-PASEF and diaPASEF acquired A549/K562 proteomic datasets with deliberate batch effects

Project description:We generated two comprehensive large-scale proteomics datasets with deliberate batch effects using the latest parallel accumulation-serial fragmentation in both Data-Dependent and Data-Indepentdent Acquisition modes. This dataset contain a balanced two-class design (cell lines: A549 vs K562), allowing for investigating mixed effects from class, batch and acquisition method. Investigators can also compare and integrate DDA and DIA platforms, delve into the various patterns and mechanisms of missing values, benchmark batch effects correction algorithms and assess confounding between different technical issues.

2023-11-21 | PXD041421 | Pride

DDA-PASEF and diaPASEF acquired HCC1806/HS578T proteomic datasets with deliberate batch effects

Project description:We generated two comprehensive large-scale proteomics datasets with deliberate batch effects using the latest parallel accumulation-serial fragmentation in both Data-Dependent and Data-Indepentdent Acquisition modes. This dataset contain a balanced two-class design (cell lines: HCC1806 vs HS578T), allowing for investigating mixed effects from class, batch and acquisition method. Investigators can also compare and integrate DDA and DIA platforms, delve into the various patterns and mechanisms of missing values, benchmark batch effects correction algorithms and assess confounding between different technical issues.

2023-11-21 | PXD041391 | Pride

ComBat HarmonizR enables the integrated analysis of independently generated proteomic datasets through data harmonization with appropriate handling of missing values

Project description:The integration of proteomic datasets, generated by non-cooperating laboratories using different LC-MS/MS setups can overcome limitations in statistically underpowered sample cohorts but has not been demonstrated to this day. In proteomics, differences in sample preservation and preparation strategies, chromatography and mass spectrometry approaches and the used quantification strategy distort protein abundance distributions in integrated datasets. The Removal of these technical batch effects requires setup-specific normalization and strategies that can deal with missing at random (MAR) and missing not at random (MNAR) type values at a time. Algorithms for batch effect removal, such as the ComBat-algorithm, commonly used for other omics types, disregard proteins with MNAR missing values and reduce the informational yield and the effect size for combined datasets significantly. Here, we present a strategy for data harmonization across different tissue preservation techniques, LC-MS/MS instrumentation setups and quantification approaches. To enable batch effect removal without the need for data reduction or error-prone imputation we developed an extension to the ComBat algorithm, ´ComBat HarmonizR, that performs data harmonization with appropriate handling of MAR and MNAR missing values by matrix dissection The ComBat HarmonizR based strategy enables the combined analysis of independently generated proteomic datasets for the first time. Furthermore, we found ComBat HarmonizR to be superior for removing batch effects between different Tandem Mass Tag (TMT)-plexes, compared to commonly used internal reference scaling (iRS). Due to the matrix dissection approach without the need of data imputation, the HarmonizR algorithm can be applied to any type of -omics data while assuring minimal data loss

2022-05-23 | PXD027467 | Pride

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data