EASY-FIA: A Readably Usable Standalone Tool for High-Resolution Mass Spectrometry Metabolomics Data Pre-Processing
Abstract
:1. Introduction
EASY-FIA Approach
2. Materials and Methods
2.1. EASY-FIA Pre-Processing Workflow
2.1.1. Blank Subtraction
2.1.2. Alignment of m/z
2.1.3. Human Metabolome Database (HMDB) Annotation
2.2. Case Studies
2.3. Statistical Analysis
3. Results and Discussion
3.1. EASY-FIA Performance on FIA-HRMS Clinical Metabolomics Case Studies
3.2. Unbiased Strategies for Limiting the Matrix Size of the Intensities
3.3. Assessment of an Unbiased Strategy for Intensity Cut-Off to Remove Blank Spectra Noise
3.4. Assessment of an Unbiased Strategy for m/z Reduction
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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Case Study | Acquisition Mode | Missing Values | Intensity Values |
---|---|---|---|
1 | Positive | 32,290,973 | 1,685,027 |
1 | Negative | 32,762,205 | 1,952,661 |
2 | Positive | 1,168,071 | 519,901 |
2 | Negative | 2,343,890 | 937,146 |
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Morabito, A.; De Simone, G.; Ferrario, M.; Falcetta, F.; Pastorelli, R.; Brunelli, L. EASY-FIA: A Readably Usable Standalone Tool for High-Resolution Mass Spectrometry Metabolomics Data Pre-Processing. Metabolites 2023, 13, 13. https://doi.org/10.3390/metabo13010013
Morabito A, De Simone G, Ferrario M, Falcetta F, Pastorelli R, Brunelli L. EASY-FIA: A Readably Usable Standalone Tool for High-Resolution Mass Spectrometry Metabolomics Data Pre-Processing. Metabolites. 2023; 13(1):13. https://doi.org/10.3390/metabo13010013
Chicago/Turabian StyleMorabito, Aurelia, Giulia De Simone, Manuela Ferrario, Francesca Falcetta, Roberta Pastorelli, and Laura Brunelli. 2023. "EASY-FIA: A Readably Usable Standalone Tool for High-Resolution Mass Spectrometry Metabolomics Data Pre-Processing" Metabolites 13, no. 1: 13. https://doi.org/10.3390/metabo13010013