{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,23]],"date-time":"2026-10-23T21:08:40Z","timestamp":1792789720928,"version":"4.5.0"},"reference-count":70,"publisher":"MDPI AG","issue":"19","license":[{"start":{"date-parts":[[2026,9,28]],"date-time":"2026-09-28T00:00:00Z","timestamp":1790553600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"the Instituto Nacional de Medicina Legal y Ciencias Forenses in Pereira, Colombia","id":[{"id":"https:\/\/ror.org\/01zjabs95","id-type":"ROR","asserted-by":"crossref"}]},{"id":[{"id":"https:\/\/ror.org\/01zjabs95","id-type":"ROR","asserted-by":"publisher"}]},{"name":"the Ministry of Science and Technology through the project \u201cformaci\u00f3n del capital humano de alto nivel corte 2\u201d"},{"id":[{"id":"https:\/\/ror.org\/03fd5ne08","id-type":"ROR","asserted-by":"publisher"}]},{"name":"Universidad de Caldas","award":["BPIN 2021000100028"],"award-info":[{"award-number":["BPIN 2021000100028"]}],"id":[{"id":"https:\/\/ror.org\/049n68p64","id-type":"ROR","asserted-by":"crossref"}]},{"award":["BPIN 2021000100028"],"award-info":[{"award-number":["BPIN 2021000100028"]}],"id":[{"id":"https:\/\/ror.org\/049n68p64","id-type":"ROR","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>The use of new psychoactive substances (NPSs) is increasing, and their chemical diversity together with potential postmortem changes demands accurate screening and confirmatory analysis in biological matrices. This study highlights the analytical value of combining ultra-high-performance liquid chromatography-high-resolution mass spectrometry (UHPLC-ESI(+\/\u2212)-Orbitrap-HRMS) and gas chromatography-mass spectrometry (GC\/MS) for the broad-coverage screening of classical psychoactive substances (CPSs), NPSs, and their metabolites in a selected cohort of 25 postmortem urine samples with suspected NPS consumption; given this limited size, results should be regarded as a proof-of-concept rather than epidemiologically representative. Forty-four drugs\/metabolites were identified, most confirmed against authentic standards (Level 1), while a subset of minor or emerging metabolites received tentative\/probable identifications (Level 2) based on accurate mass, isotopic pattern, and fragmentation. Ketamine, one of the most prevalent drugs (88% LC\/MS, 84% GC\/MS), followed by cocaine (68% LC\/MS, 12% GC\/MS); amphetamine-type substances (ATS) showed marked technique-dependent detection (e.g., 3,4-methylenedioxyamphetamine (MDA): 48% LC\/MS, 8% GC\/MS). LC\/MS offered broader polarity coverage. GC\/MS reliably detected parent drugs and derivatizable xenobiotics. Together, both platforms provided complementary confirmed and tentative-level coverage for forensic urine screening; quantitative validation and larger cohorts are needed before diagnostic, impairment, or epidemiological extrapolation can be made.<\/jats:p>","DOI":"10.3390\/molecules31193458","type":"journal-article","created":{"date-parts":[[2026,9,28]],"date-time":"2026-09-28T15:57:57Z","timestamp":1790611077000},"page":"3458","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Ultra-High-Performance Liquid Chromatography-High Resolution Mass Spectrometry and Gas Chromatography-Mass Spectrometry Screening of Classical Psychoactive Substances, Novel Psychoactive Substances, and Metabolites in Postmortem Urine Samples"],"prefix":"10.3390","volume":"31","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9164-4076","authenticated-orcid":false,"given":"Eleazar","family":"Vargas-Mena","sequence":"first","affiliation":[{"name":"Grupo de Investigaci\u00f3n en Toxicolog\u00eda Forense y Ciencias Anal\u00edticas Relacionadas (CROMATOX), Laboratorio de Toxicolog\u00eda Forense, Instituto Nacional de Medicina Legal y Ciencias Forenses, Avenida Las Am\u00e9ricas No 98-25, Pereira 660004, Colombia"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"conceptualization","vocabulary":"credit"},{"role":"methodology","vocabulary":"credit"},{"role":"software","vocabulary":"credit"},{"role":"validation","vocabulary":"credit"},{"role":"formal-analysis","vocabulary":"credit"},{"role":"investigation","vocabulary":"credit"},{"role":"resources","vocabulary":"credit"},{"role":"data-curation","vocabulary":"credit"},{"role":"funding-acquisition","vocabulary":"credit"},{"role":"visualization","vocabulary":"credit"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6309-2510","authenticated-orcid":false,"given":"Milton","family":"Rosero-Moreano","sequence":"additional","affiliation":[{"name":"Grupo de Investigaci\u00f3n en Cromatograf\u00eda y T\u00e9cnicas Afines (GICTA), Departamento de Qu\u00edmica, Facultad de Ciencias Exactas y Naturales, Universidad de Caldas, Manizales 170004, Colombia"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"conceptualization","vocabulary":"credit"},{"role":"methodology","vocabulary":"credit"},{"role":"writing-review-editing","vocabulary":"credit"}]},{"given":"Gonzalo","family":"Taborda-Ocampo","sequence":"additional","affiliation":[{"name":"Grupo de Investigaci\u00f3n en Cromatograf\u00eda y T\u00e9cnicas Afines (GICTA), Departamento de Qu\u00edmica, Facultad de Ciencias Exactas y Naturales, Universidad de Caldas, Manizales 170004, Colombia"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"conceptualization","vocabulary":"credit"},{"role":"methodology","vocabulary":"credit"},{"role":"writing-review-editing","vocabulary":"credit"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3566-5689","authenticated-orcid":false,"given":"Julio C\u00e9sar","family":"Espa\u00f1a-Amortegui","sequence":"additional","affiliation":[{"name":"Research Group for Analytical Food Chemistry, Technical University of Denmark, 2800 Copenhagen, Denmark"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"formal-analysis","vocabulary":"credit"},{"role":"data-curation","vocabulary":"credit"},{"role":"writing-original-draft","vocabulary":"credit"},{"role":"writing-review-editing","vocabulary":"credit"},{"role":"software","vocabulary":"credit"}]},{"given":"Andr\u00e9s F.","family":"Gonz\u00e1lez Su\u00e1rez","sequence":"additional","affiliation":[{"name":"Centro de Investigaci\u00f3n en Biomol\u00e9culas (CIBIMOL), Escuela de Qu\u00edmica, Universidad Industrial de Santander, Bucaramanga 680001, Colombia"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"software","vocabulary":"credit"},{"role":"data-curation","vocabulary":"credit"},{"role":"writing-review-editing","vocabulary":"credit"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7052-932X","authenticated-orcid":false,"given":"Elena E.","family":"Stashenko","sequence":"additional","affiliation":[{"name":"Centro de Investigaci\u00f3n en Biomol\u00e9culas (CIBIMOL), Escuela de Qu\u00edmica, Universidad Industrial de Santander, Bucaramanga 680001, Colombia"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"conceptualization","vocabulary":"credit"},{"role":"methodology","vocabulary":"credit"},{"role":"writing-review-editing","vocabulary":"credit"}]}],"member":"1968","published-online":{"date-parts":[[2026,9,28]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"104001","DOI":"10.1016\/j.drugpo.2023.104001","article-title":"Trends in drug use among nightclub and festival attendees in New York City, 2017\u20132022","volume":"115","author":"Palamar","year":"2023","journal-title":"Int. J. Drug Policy"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"103169","DOI":"10.1016\/j.drugpo.2021.103169","article-title":"An outbreak of novel psychoactive substance benzodiazepines in the unregulated drug supply: Preliminary results from a community drug checking program using point-of-care and confirmatory methods","volume":"93","author":"Laing","year":"2021","journal-title":"Int. J. Drug Policy"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"100375","DOI":"10.1016\/j.fsir.2024.100375","article-title":"Synthetic illicit opioids in Brazil: Nitazenes arrival","volume":"10","author":"Fabris","year":"2024","journal-title":"Forensic Sci. Int. Rep."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"117023","DOI":"10.1016\/j.trac.2023.117023","article-title":"Forensic drug screening by liquid chromatography hyphenated with high-resolution mass spectrometry (LC-HRMS)","volume":"162","author":"Heinsvig","year":"2023","journal-title":"TrAC-Trends Anal. Chem."},{"key":"ref_5","first-page":"2024","article-title":"Use of statistical design of experiments (DoE) in Forensic Analysis: A tailored review","volume":"37","year":"2023","journal-title":"Forensic Chem."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"2101","DOI":"10.1007\/s00204-024-03735-0","article-title":"Human metabolism of four synthetic benzimidazole opioids: Isotonitazene, metonitazene, etodesnitazene, and metodesnitazene","volume":"98","author":"Taoussi","year":"2024","journal-title":"Arch. Toxicol."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"123739","DOI":"10.1016\/j.jchromb.2023.123739","article-title":"Validation of a non-targeted method devoted to identification and quantitation of toxicologically relevant compounds in plasma with HRMS","volume":"1224","author":"Becam","year":"2023","journal-title":"J. Chromatogr. B Anal. Technol. Biomed. Life Sci."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"104595","DOI":"10.1016\/j.drugpo.2024.104595","article-title":"Synthetic opioids in Poland\u2014A cause for concern or a media distraction?","volume":"133","author":"Los","year":"2024","journal-title":"Int. J. Drug Policy"},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"112204","DOI":"10.1016\/j.forsciint.2024.112204","article-title":"New psychoactive substances-96 cases of deaths related to their use based on the material originating from forensic toxicological practice","volume":"364","author":"Rojek","year":"2024","journal-title":"Forensic Sci. Int."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"423","DOI":"10.1093\/jat\/bkab013","article-title":"The development and validation of a novel designer benzodiazepines panel by LC-MS-MS","volume":"45","author":"Mastrovito","year":"2021","journal-title":"J. Anal. Toxicol."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"113569","DOI":"10.1016\/j.jpba.2020.113569","article-title":"Rapid and simple multi-analyte LC\u2013MS\/MS method for the determination of benzodiazepines and Z-hypnotic drugs in blood samples: Development, validation and application based on three years of toxicological analyses","volume":"191","author":"Banaszkiewicz","year":"2020","journal-title":"J. Pharm. Biomed. Anal."},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"5248","DOI":"10.1021\/acs.analchem.1c00203","article-title":"High-Precision Automated Workflow for Urinary Untargeted Metabolomic Epidemiology","volume":"93","author":"Meister","year":"2021","journal-title":"Anal. Chem."},{"key":"ref_13","first-page":"87","article-title":"Analysis of Benzodiazepines in Urine Samples by Solvent Bar Microextraction using HPLC-UV","volume":"13","author":"Moreno","year":"2026","journal-title":"Braz. J. Anal. Chem."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"462447","DOI":"10.1016\/j.chroma.2021.462447","article-title":"Development of electrically assisted solvent bar microextraction followed by high performance liquid chromatography for the extraction and quantification of basic drugs in biological samples","volume":"1654","author":"Maghsoudi","year":"2021","journal-title":"J. Chromatogr. A"},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"100411","DOI":"10.1016\/j.scp.2021.100411","article-title":"Smart materials for sample preparation in bioanalysis: A green overview","volume":"21","author":"Armenta","year":"2021","journal-title":"Sustain. Chem. Pharm."},{"key":"ref_16","first-page":"2025","article-title":"A critical review of bioanalytical and clinical applications of solid phase microextraction","volume":"252","author":"Sevgen","year":"2024","journal-title":"J. Pharm. Biomed. Anal."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"125","DOI":"10.1016\/j.forsciint.2019.03.048","article-title":"Development of \u2018Quick-DB forensic\u2019: A total workflow from QuEChERS-dSPE method to GC\u2013MS\/MS quantification of forensically relevant drugs and pesticides in whole blood","volume":"300","author":"Kusano","year":"2019","journal-title":"Forensic Sci. Int."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"117524","DOI":"10.1016\/j.trac.2024.117524","article-title":"Comparison of various sample preparation methods for benzodiazepines in terms of the principles of white analytical chemistry","volume":"171","author":"Jain","year":"2024","journal-title":"TrAC-Trends Anal. Chem."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"342387","DOI":"10.1016\/j.aca.2024.342387","article-title":"Solvent-free parallel artificial liquid membrane extraction for drugs of abuse in plasma samples using LC-MS\/MS","volume":"1301","author":"Fabris","year":"2023","journal-title":"Anal. Chim. Acta"},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"100109","DOI":"10.1016\/j.greeac.2024.100109","article-title":"Current research trends in green analytical tools for the detection of selected illicit drugs in different matrices","volume":"9","author":"Rao","year":"2023","journal-title":"Green Anal. Chem."},{"key":"ref_21","first-page":"2022","article-title":"An ultra-sensitive UHPLC-QqQ-MS\/MS method for determination of 54 benzodiazepines (pharmaceutical drugs, NPS and metabolites) and z-drugs in biological samples","volume":"251","author":"Szpot","year":"2022","journal-title":"Talanta"},{"key":"ref_22","doi-asserted-by":"crossref","unstructured":"Vargas Mena, E., Herrera Giraldo, E.R., and G\u00f3mez Casta\u00f1o, J.A. (2024). Insights into the Silylation of Benzodiazepines Using N,O-Bis(trimethylsilyl)trifluoroacetamide (BSTFA): In Search of Optimal Conditions for Forensic Analysis by GC-MS. Molecules, 29.","DOI":"10.3390\/molecules29245884"},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"9432","DOI":"10.1038\/s41598-024-60045-2","article-title":"Tackling new psychoactive substances through metabolomics: UHPLC-HRMS study on natural and synthetic opioids in male and female murine models","volume":"14","author":"Montesano","year":"2024","journal-title":"Sci. Rep."},{"key":"ref_24","doi-asserted-by":"crossref","unstructured":"Marchei, E., Ferri, M.A., Torrens, M., Farr\u00e9, M., Pacifici, R., Pichini, S., and Pellegrini, M. (2021). Ultra-High Performance Liquid Chromatography-High Resolution Mass Spectrometry and High-Sensitivity Gas Chromatography-Mass Spectrometry Screening of Classic Drugs and New Psychoactive Substances and Metabolites in Urine of Consumers. Int. J. Mol. Sci., 22.","DOI":"10.3390\/ijms22084000"},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"100551","DOI":"10.1016\/j.forc.2024.100551","article-title":"Separation and identification of the synthetic cathinone isomers dipentylone and N-ethylpentylone using chromatographic and mass spectral characteristics","volume":"37","author":"Li","year":"2024","journal-title":"Forensic Chem."},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"112030","DOI":"10.1016\/j.forsciint.2024.112030","article-title":"Synthetic cathinones in drug-facilitated sexual assault: A case report involving the novel generation substituted cathinone N-ethylpentedrone and a review of the literature","volume":"359","author":"Drevin","year":"2024","journal-title":"Forensic Sci. Int."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"111677","DOI":"10.1016\/j.forsciint.2023.111677","article-title":"Screening strategy for ketamine-based new psychoactive substances using fragmentation characteristics from high resolution mass spectrometry","volume":"347","author":"Gao","year":"2023","journal-title":"Forensic Sci. Int."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"116473","DOI":"10.1016\/j.jpba.2024.116473","article-title":"Pharmacovigilance of drug-drug interactions: A pharmacokinetic study on the combined oral administration of lurasidone and clozapine in rats by using LC-MS\/MS","volume":"252","author":"Siddig","year":"2025","journal-title":"J. Pharm. Biomed. Anal."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"100156","DOI":"10.1016\/j.etdah.2024.100156","article-title":"A QSAR-based application for the prediction of lethal blood concentration of new psychoactive substances","volume":"4","author":"Correa","year":"2024","journal-title":"Emerg. Trends Drugs Addict. Health"},{"key":"ref_30","unstructured":"(2019). Standard Practices for Method Validation in Forensic Toxicology (Standard No. ANSI\/ASB Standard 036)."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"90","DOI":"10.1007\/s40429-025-00706-y","article-title":"An Update on the Epidemiology of Tusi (\u2018Pink Cocaine\u2019)","volume":"12","author":"Abukahok","year":"2025","journal-title":"Curr. Addict. Rep."},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"2097","DOI":"10.1021\/es5002105","article-title":"Identifying small molecules via high resolution mass spectrometry: Communicating confidence","volume":"48","author":"Schymanski","year":"2014","journal-title":"Environ. Sci. Technol."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"211","DOI":"10.1007\/s11306-007-0082-2","article-title":"Proposed minimum reporting standards for chemical analysis","volume":"3","author":"Sumner","year":"2007","journal-title":"Metabolomics"},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"5149","DOI":"10.1111\/bcp.15467","article-title":"Pharmacogenetic and drug interaction aspects on ketamine safety in its use as antidepressant-implications for precision dosing in a global perspective","volume":"88","author":"Langmia","year":"2022","journal-title":"Br. J. Clin. Pharmacol."},{"key":"ref_35","first-page":"111938","article-title":"Human Carboxylesterase 2 in Cocaine Metabolism","volume":"515","author":"Figueiredo","year":"2021","journal-title":"Mol. Catal."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"3255","DOI":"10.1007\/s00204-026-04434-8","article-title":"The landscape of cocaine cytotoxicity and the role of sigma-1 receptor modulation and adulterant synergism","volume":"100","author":"Steinmetz","year":"2026","journal-title":"Arch. Toxicol."},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"1586","DOI":"10.1016\/j.toxrep.2022.08.001","article-title":"Effects of alcohol on metabolism and toxicity of cocaine in rats","volume":"9","author":"Shang","year":"2022","journal-title":"Toxicol. Rep."},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"108142","DOI":"10.1016\/j.phrs.2026.108142","article-title":"Urinary \u03949-tetrahydrocannabinol and metabolite concentrations following cannabis use: A systematic review","volume":"225","author":"McCartney","year":"2026","journal-title":"Pharmacol. Res."},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"920","DOI":"10.1038\/s41386-025-02082-7","article-title":"Metabolomic profiling of cannabis use and cannabis intoxication in humans","volume":"50","author":"Haro","year":"2025","journal-title":"Neuropsychopharmacology"},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"124816","DOI":"10.1016\/j.talanta.2023.124816","article-title":"Identification of new psychoactive substances and their metabolites using non-target detection with high-resolution mass spectrometry through diagnosing fragment ions\/neutral loss analysis","volume":"265","author":"Matey","year":"2023","journal-title":"Talanta"},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"100630","DOI":"10.1016\/j.forc.2024.100630","article-title":"Non-targeted detection of cathinones by high-resolution mass spectrometry based on their fragmentation pattern prediction. Application to pyrrolidine analogues in a hair case of PV8","volume":"42","author":"Matey","year":"2025","journal-title":"Forensic Chem."},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"587","DOI":"10.1007\/s00216-013-7468-y","article-title":"3,4-Methylenedioxymethamphetamine (MDMA) and metabolites disposition in blood and plasma following controlled oral administration","volume":"406","author":"Hartman","year":"2014","journal-title":"Anal. Bioanal. Chem."},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"109","DOI":"10.15260\/rbc.v14i2.943","article-title":"Analytical detection of New Psychoactive Substances in biological samples: A Systematic Review","volume":"14","author":"Vescovi","year":"2025","journal-title":"Rev. Bras. Crim."},{"key":"ref_44","doi-asserted-by":"crossref","unstructured":"Vincenti, F., Montesano, C., Pirau, S., Gregori, A., Di Rosa, F., Curini, R., and Sergi, M. (2021). Simultaneous quantification of 25 fentanyl derivatives and metabolites in oral fluid by means of microextraction on packed sorbent and LC\u2013HRMS\/MS analysis. Molecules, 26.","DOI":"10.3390\/molecules26195870"},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"340170","DOI":"10.1016\/j.aca.2022.340170","article-title":"Simultaneous quantification of 106 drugs or their metabolites in nail samples by UPLC-MS\/MS with high-throughput sample preparation: Application to 294 real cases","volume":"1226","author":"Liu","year":"2022","journal-title":"Anal. Chim. Acta"},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"629","DOI":"10.1002\/dta.3590","article-title":"Study of metabolism and potential toxicity of nine synthetic opioid analogs using the zebrafish larvae model","volume":"16","author":"Murari","year":"2024","journal-title":"Drug Test. Anal."},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"747","DOI":"10.1038\/s41592-021-01197-1","article-title":"Mass spectrometry-based metabolomics: A guide for annotation, quantification and best reporting practices","volume":"18","author":"Alseekh","year":"2021","journal-title":"Nat. Methods"},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"124720","DOI":"10.1016\/j.jchromb.2025.124720","article-title":"Simultaneous determination of methamphetamine, MDMA, and ketamine and their metabolites in urine using a rapid and simple HS-SPME-GC\u2013MS method: A forensic study on drug abuse patterns in South Korea","volume":"1264","author":"Sim","year":"2025","journal-title":"J. Chromatogr. B"},{"key":"ref_49","doi-asserted-by":"crossref","first-page":"1527","DOI":"10.1007\/s00204-025-04283-x","article-title":"ADME profile of phencyclidine (PCP) analogues: Emerging dissociative hallucinogens 3-MeO-PCP (CAS: 72242-03-6) and 4-MeO-PCP (CAS: 2201-35-6)\u2014A multi-in silico approach for comprehensive prediction of absorption, distribution, metabolism and excretion relevant to clinical and forensic toxicology","volume":"100","author":"Jurowski","year":"2026","journal-title":"Arch. Toxicol."},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"112049","DOI":"10.1016\/j.cbi.2026.112049","article-title":"First ADME profile of fentanyl (437-38-7)-synthetic opioid driving overdose epidemics: Comprehensive in silico studies for clinical and forensic applications","volume":"432","author":"Ahuja","year":"2026","journal-title":"Chem. Biol. Interact."},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"195","DOI":"10.1186\/s13054-020-02915-5","article-title":"Revisited: Therapeutic and toxic blood concentrations of more than 1100 drugs and other xenobiotics","volume":"24","author":"Schulz","year":"2020","journal-title":"Crit. Care"},{"key":"ref_52","doi-asserted-by":"crossref","first-page":"112883","DOI":"10.1016\/j.forsciint.2026.112883","article-title":"Machine learning in forensic toxicology: Concepts, applications and challenges in bioanalysis, ADME, and toxicodynamics","volume":"383","author":"Grafinger","year":"2026","journal-title":"Forensic Sci. Int."},{"key":"ref_53","first-page":"619","article-title":"Toxicity of fentanyl (CAS: 437-38-7) and valerylfentanyl (CAS: 122882-90-0): The first integrative in silico toxicology study with clinical and forensic implications","volume":"100","author":"Jurowski","year":"2025","journal-title":"Arch. Toxicol."},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"96","DOI":"10.1002\/ansa.202200062","article-title":"Overview of systematic toxicological analysis strategies and their coverage of substances in forensic toxicology","volume":"4","author":"Rygaard","year":"2023","journal-title":"Anal. Sci. Adv."},{"key":"ref_55","doi-asserted-by":"crossref","first-page":"172","DOI":"10.1002\/dta.2744","article-title":"Pitfalls in drug testing by hyphenated low- and high-resolution mass spectrometry","volume":"12","author":"Maurer","year":"2020","journal-title":"Drug Test. Anal."},{"key":"ref_56","doi-asserted-by":"crossref","first-page":"110306","DOI":"10.1016\/j.forsciint.2020.110306","article-title":"Challenges in the identification of new thermolabile psychoactive substances: The 25I-NBOH case","volume":"312","author":"Elie","year":"2020","journal-title":"Forensic Sci. Int."},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"125064","DOI":"10.1016\/j.jchromb.2026.125064","article-title":"From vial to injector: Stability, degradation, and surface interactions of non-derivatized ecgonine methyl ester in GC\u2013MS","volume":"1277","author":"Rubio","year":"2026","journal-title":"J. Chromatogr. B"},{"key":"ref_58","doi-asserted-by":"crossref","first-page":"524","DOI":"10.1002\/dta.2764","article-title":"Identification and characterization of chemically masked derivatives of pseudoephedrine, ephedrine, methamphetamine, and MDMA","volume":"12","author":"Mayer","year":"2020","journal-title":"Drug Test. Anal."},{"key":"ref_59","doi-asserted-by":"crossref","unstructured":"Bardy, C., Men\u00e9ndez-Quintanal, L.M., Montalvo, G., Garc\u00eda-Ruiz, C., Serrano, B.B., and Matey, J.M. (2026). Prediction and Validation of Phase II Glucuronide Conjugates in Urine Using Combined Non-Targeted and Targeted LC\u2013HRMS\/MS Workflows and Their Validation for over 200 Drugs. Analytica, 7.","DOI":"10.3390\/analytica7010018"},{"key":"ref_60","doi-asserted-by":"crossref","first-page":"615","DOI":"10.4155\/bio-2020-0055","article-title":"Challenges and recommendations in developing LC-MS\/MS bioanalytical assays of labile glucuronides and parent compounds in the presence of glucuronide metabolites","volume":"12","author":"Yuan","year":"2020","journal-title":"Bioanalysis"},{"key":"ref_61","doi-asserted-by":"crossref","first-page":"122979","DOI":"10.1016\/j.talanta.2021.122979","article-title":"Development of an analytical method to detect simultaneously 219 new psychoactive substances and 65 other substances in urine specimens using LC-QqQ MS\/MS with CriticalPairFinder and TransitionFinder","volume":"238","author":"Chen","year":"2022","journal-title":"Talanta"},{"key":"ref_62","doi-asserted-by":"crossref","first-page":"118300","DOI":"10.1016\/j.trac.2025.118300","article-title":"Advances in online derivatization for liquid chromatography-mass spectrometry: Automation and performance enhancement","volume":"191","author":"Wang","year":"2025","journal-title":"TrAC-Trends Anal. Chem."},{"key":"ref_63","doi-asserted-by":"crossref","first-page":"117012","DOI":"10.1016\/j.microc.2026.117012","article-title":"Advances in sample pretreatment for the analysis of ketamine and its analogs: A review","volume":"221","author":"Qian","year":"2026","journal-title":"Microchem. J."},{"key":"ref_64","doi-asserted-by":"crossref","first-page":"107","DOI":"10.1007\/s00216-023-05057-z","article-title":"Recent advances in analysis of new psychoactive substances by means of liquid chromatography coupled with low-resolution tandem mass spectrometry","volume":"416","author":"Feigel","year":"2024","journal-title":"Anal. Bioanal. Chem."},{"key":"ref_65","doi-asserted-by":"crossref","first-page":"10352","DOI":"10.1021\/acs.analchem.5c03229","article-title":"Implementing Annotation Confidence Scoring in Untargeted Mass Spectrometry Workflows for Small Molecule Analysis","volume":"98","author":"Krakko","year":"2026","journal-title":"Anal. Chem."},{"key":"ref_66","doi-asserted-by":"crossref","unstructured":"Theodoridis, G., Fiehn, O., Hol\u010dapek, M., Goodacre, R., Raftery, D., Plumb, R., Ebbels, T.M., Witting, M., Gika, H., and Wilson, I.D. (2026). What\u2019s in a name? Metabolite identification: Challenges and pitfalls in untargeted metabolomics. Metabolomics, 22.","DOI":"10.1007\/s11306-025-02387-0"},{"key":"ref_67","doi-asserted-by":"crossref","first-page":"110256","DOI":"10.1016\/j.jneumeth.2024.110256","article-title":"A novel open-access artificial-intelligence-driven platform for CNS drug discovery utilizing adult zebrafish","volume":"411","author":"Lukovikov","year":"2024","journal-title":"J. Neurosci. Methods"},{"key":"ref_68","doi-asserted-by":"crossref","first-page":"138913","DOI":"10.1016\/j.foodchem.2024.138913","article-title":"Rapid screening and identification of targeted and non-targeted illegal added drugs in functional foods by MRSIT-HRMS based on NIST screening database","volume":"446","author":"Hu","year":"2023","journal-title":"Food Chem."},{"key":"ref_69","doi-asserted-by":"crossref","first-page":"D601","DOI":"10.1093\/nar\/gkaf1193","article-title":"MassBank: An open and FAIR mass spectral data resource","volume":"54","author":"Neumann","year":"2026","journal-title":"Nucleic Acids Res."},{"key":"ref_70","doi-asserted-by":"crossref","first-page":"138","DOI":"10.1016\/j.jpba.2018.02.046","article-title":"Knowledge-based metabolite annotation tool: CEU Mass Mediator","volume":"154","author":"Godzien","year":"2018","journal-title":"J. Pharm. Biomed. 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