R-MetaboList 2: A Flexible Tool for Metabolite Annotation from High-Resolution Data-Independent Acquisition Mass Spectrometry Analysis
Abstract
:1. Introduction
2. Results and Discussion
- (1)
- Processing workflow for full-scan MS1 analysis (Figure 1A) independent of full-scan MS/MS analysis. The previous version did not include the processing of full-scan MS1 data outside the scope of the associated MS/MS data.
- (2)
- Simultaneous processing of full-scan MS/MS data generated under different instrumental conditions (Figure 1B).
- (3)
- Incorporation of scoring functions to evaluate metabolite annotation of both full-scan MS1 and MS/MS approaches (Figure 1B).
- (4)
- Improved graphical representation of the results.
- (5)
- Incorporation of a batch job function for compilation of full-scan MSn reports from multiple samples for high-throughput applications.
2.1. Metabolite Profiling of Samples from Full-Scan MS1 Analysis
2.2. Metabolites Annotation by Full-Scan MS/MS Approach
2.3. Selectivity for Metabolite Annotation by LC-DIA-MS: Quality Control and Scores Test
3. Materials and Methods
3.1. Chemicals and Sample Preparation
3.2. LC-MS/MS Analysis
3.3. Automated Data Processing by R-MetaboList 2
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
Financial Disclosure Statement
References
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Experimental Fragment [M+H]+(m/z) | CE (eV) | PPC | PPS | a Product/Precursor Ion Ratio | |
---|---|---|---|---|---|
Glutamine | |||||
84.0444 | 5 | 0.93 | 0.22 | 0.23 | |
130.0499 | 5 | 0.97 | 1.00 | 0.72 | |
84.0444 | 10 | 0.87 | 0.67 | 0.74 | |
130.0499 | 10 | 0.87 | 0.67 | 0.74 | |
84.0444 | 20 | 0.87 | 0.67 | 0.99 | |
Phenylacetylglutamine | |||||
84.0444 | 5 | 0.39 | 0.80 | 0.04 | |
130.0499 | 5 | 0.76 | 0.60 | 0.20 | |
84.0444 | 10 | 0.72 | 0.40 | 0.07 | |
130.0499 | 10 | 0.91 | 0.80 | 0.54 | |
136.0756 | 10 | 0.67 | 0.40 | 0.06 | |
147.0762 | 10 | 0.80 | 0.40 | 0.06 | |
84.0444 | 20 | 0.89 | 0.40 | 0.13 | |
130.0499 | 20 | 0.95 | 0.40 | 0.54 | |
136.0757 | 20 | 0.89 | 0.40 | 0.06 | |
147.0762 | 20 | 0.97 | 0.40 | 0.04 | |
Phenylalanine | |||||
120.0809 | 5 | 0.60 | 3.00 | 0.77 | |
120.0809 | 10 | 0.87 | 1.50 | 1.39 | |
103.0543 | 20 | 0.76 | 2.00 | 0.43 | |
120.0809 | 20 | 0.93 | 1.50 | 1.05 |
Experimental Fragment [M+H]+ (m/z) | CE (eV) | PPC | PPS | a Product/Precursor Ion Ratio | |
---|---|---|---|---|---|
Glutathione | |||||
76.0214 | 30 | 0.99 | 0.79 | 0.44 | |
116.0163 | 30 | 0.99 | 0.30 | 0.08 | |
144.0112 | 30 | 0.99 | 0.35 | 0.08 | |
162.0217 | 30 | 0.99 | 0.40 | 0.17 | |
179.0482 | 30 | 0.99 | 0.25 | 0.04 | |
233.0585 | 30 | 0.99 | 0.20 | 0.02 | |
130.0497 | 30 | 0.99 | 0.60 | 0.08 | |
84.0443 | 30 | 0.99 | 0.60 | 0.15 | |
Methionine | |||||
133.0315 | 30 | 0.98 | 0.17 | 0.02 | |
104.0526 | 30 | 0.96 | 0.49 | 0.03 | |
61.0107 | 30 | 0.99 | 1.25 | 0.30 | |
56.0497 | 30 | 0.99 | 0.49 | 0.22 | |
Tyrosine | |||||
147.0438 | 30 | 0.99 | 0.50 | 0.015 | |
136.0754 | 30 | 0.99 | 0.49 | 0.16 | |
123.0439 | 30 | 0.99 | 0.99 | 0.40 | |
119.0490 | 30 | 0.99 | 1.25 | 0.22 | |
95.0490 | 30 | 0.99 | 0.99 | 0.19 | |
91.0541 | 30 | 0.99 | 0.99 | 0.40 |
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Share and Cite
Peris-Díaz, M.D.; Sweeney, S.R.; Rodak, O.; Sentandreu, E.; Tiziani, S. R-MetaboList 2: A Flexible Tool for Metabolite Annotation from High-Resolution Data-Independent Acquisition Mass Spectrometry Analysis. Metabolites 2019, 9, 187. https://doi.org/10.3390/metabo9090187
Peris-Díaz MD, Sweeney SR, Rodak O, Sentandreu E, Tiziani S. R-MetaboList 2: A Flexible Tool for Metabolite Annotation from High-Resolution Data-Independent Acquisition Mass Spectrometry Analysis. Metabolites. 2019; 9(9):187. https://doi.org/10.3390/metabo9090187
Chicago/Turabian StylePeris-Díaz, Manuel D., Shannon R. Sweeney, Olga Rodak, Enrique Sentandreu, and Stefano Tiziani. 2019. "R-MetaboList 2: A Flexible Tool for Metabolite Annotation from High-Resolution Data-Independent Acquisition Mass Spectrometry Analysis" Metabolites 9, no. 9: 187. https://doi.org/10.3390/metabo9090187