Appendix A. Supplementary data: Revealing misannotated electrospray ionization artifacts: A systematic pipeline for heterodimer detection in untargeted metabolomics
Supplementary material 1. Supplementary notes 1-4 and Supplementary images S1-S3. Supplementary material 2. Table S1. Information on the 20 Standard Amino Acids and Internal standard. Supplementary material 3. Table S2. Detected Heterodimers in Certified Plasma Samples by CE-MS Method. Supplementary...
| Autores: | , , , |
|---|---|
| Formato: | conjunto de datos |
| Fecha de publicación: | 2026 |
| País: | España |
| Recursos: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/424961 |
| Acesso em linha: | http://hdl.handle.net/10261/424961 |
| Access Level: | acceso abierto |
| Resumo: | Supplementary material 1. Supplementary notes 1-4 and Supplementary images S1-S3. Supplementary material 2. Table S1. Information on the 20 Standard Amino Acids and Internal standard. Supplementary material 3. Table S2. Detected Heterodimers in Certified Plasma Samples by CE-MS Method. Supplementary material 4. Table S3. Detected Heterodimers in SRM® 1950 reference plasma analyzed by the used LC-ESI(+)-MS method. Supplementary material 5. Table S4. Detected Heterodimers in rat heart tissue samples analyzed by the employed LC-ESI(+)-MS method. Supplementary material 6. Table S5. Detected Heterodimers in rat heart tissue samples analyzed by the employed LC-ESI(-)-MS method. Supplementary material 7. Table S6. MS-DIAL output summary for the 20–amino-acid CE–MS mixture. Supplementary material 8. Table S7. HTable S7. Heterodimers detected in a mixture of 20 amino acids analyzed by CE-MS. Supplementary material 9. Table S8. Summary of heterodimers detected between amino acids and sheath liquid lock mass compounds under CE-ESI(+)-MS conditions. Supplementary material 10. Toy input dataset to run the provided Jupyter notebook and to format customized input files. Supplementary material 11. Jupyter notebook to help calculate the masses of combinations of closely eluting compounds yielding heterodimers. |
|---|