| REAGENT or RESOURCE | SOURCE | IDENTIFIER |
|---|---|---|
| Biological samples | ||
| Human plasma samples | Shanghai Renji Hospital, China | N/A |
| Chemicals, peptides, and recombinant proteins | ||
| Bovine serum albumin (BSA, purity>98%) | Sigma, USA | Cat #V900933 |
| 2,5-dihydroxybenzoic acid (DHB, purity>98%) | Sigma, USA | Cat # 149357 |
| α-cyano-4-hydroxycinnamic acid (CHCA, purity>99%) | Sigma, USA | Cat # 476870 |
| acetonitrile (ACN, purity>99%) | Sigma, USA | Cat # 110086 |
| cetyltrimethylammonium chloride (CTAC, purity>99%) | Sigma, USA | Cat # 52366 |
| dithiothreitol (DTT, purity>99%) | Sigma, USA | Cat #D9163 |
| L-lysine (purity>98%) | Sigma, USA | Cat #L5501 |
| D-glucose (purity>99.5%) | Sigma, USA | Cat #G8270 |
| glycine (purity>99%) | Sigma, USA | Cat #W328707 |
| Sucrose | Sigma, USA | Cat # 1.07687 |
| L-tryptophan (purity>99%) | Sigma, USA | Cat # 574597 |
| L-glutamine (purity>99%) | Sigma, USA | Cat #G3126 |
| Ethanol absolute (99.7%) | Sinopharm Chemical Reagent Beijing Co. Ltd. (Beijing, China) | Cat # 10009218 |
| sodium acetate (purity>99%) | Sinopharm Chemical Reagent Beijing Co. Ltd. (Beijing, China) | Cat # 10018718 |
| trisodium citrate (purity>99%) | Sinopharm Chemical Reagent Beijing Co. Ltd. (Beijing, China) | Cat # 10019408 |
| ethylene glycol | Sinopharm Chemical Reagent Beijing Co. Ltd. (Beijing, China) | Cat # 10009818 |
| ferric chloride (purity>97%) | Sinopharm Chemical Reagent Beijing Co. Ltd. (Beijing, China) | Cat # 81015228 |
| trifluoroacetic acid (TFA, purity>99%) | Sinopharm Chemical Reagent Beijing Co. Ltd. (Beijing, China) | Cat # 80134716 |
| Resorcinol (purity>99%) | Sinopharm Chemical Reagent Beijing Co. Ltd. (Beijing, China) | Cat # 81012016 |
| Thiol-aptamers | Sangon Biotech Co., Ltd. (Shanghai, China) | Cat # A100958 |
| Formaldehyde solution (CH2O, purity >36.0%) | Shanghai Aladdin Reagent Co. Ltd. (Shanghai, China) | Cat #F140859 |
| Deposited data | ||
| LDI-MS based metabolomics | This paper | NMDR: ST002733, Project DOI: https://doi.org/10.21228/M8BT6J |
| Software and algorithms | ||
| R version 4.0.5 | R project | https://www.r-project.org/ |
| PASS 15.0.5 | NCSS, LLC. Kaysville, Utah, USA | https://www.ncss.com/download/pass/updates/pass15/ |
| MATLAB (R2016a) | The Mathworks, Natick, MA, USA | https://ww2.mathworks.cn/products/matlab.html |
| MetaboAnalyst 5.0 | MetaboAnalyst | http://www.metaboanalyst.ca |
| mlbench 2.1 | N/A | https://cran.r-project.org/web/packages/mlbench/index.html |
| pROC 1.18.2 | N/A | https://cran.r-project.org/web/packages/pROC/index.html |
| ModelGood 1.0.9 | N/A | https://cran.r-project.org/web/packages/ModelGood/index.html |
| glmnet 4.1 | N/A | https://cran.r-project.org/web/packages/glmnet/index.html |
| caret 6.0 | N/A | https://cran.r-project.org/web/packages/caret/index.html |
| cluster 2.1.4 | N/A | https://cran.r-project.org/web/packages/cluster/index.html |
| catboost 1.2 | N/A | https://pypi.org/project/catboost/ |
| ggalluvial 0.12.5 | N/A | https://cran.r-project.org/web/packages/ggalluvial/index.html |
| ggpubr 0.6.0 | N/A | https://cran.r-project.org/web/packages/ggpubr/index.html |
| survival 3.5 | N/A | https://cran.r-project.org/web/packages/survival/index.html |
| ggplot2 3.4.2 | N/A | https://cran.r-project.org/web/packages/ggplot2/index.html |
| pheatmap 1.0.12 | N/A | https://cran.r-project.org/web/packages/pheatmap/index.html |
| circlize 0.4.15 | N/A | https://cran.r-project.org/web/packages/circlize/index.html |
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