ArticleAnalytical and bioanalytical chemistry2026
Mapping the unknown: an anchor-based molecular networking workflow for comprehensive identification of new psychoactive substances and analogues.
Article in Analytical and bioanalytical chemistry, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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Who cites it
1 citing paper in PubMed.
- Combating Antibacterial Resistance: The Integrative Role of Artificial Intelligence in Bio-Based Product Development.Antibiotics (Basel, Switzerland) · 2026Review
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The rapid emergence and structural diversity of New Psychoactive Substances (NPS) challenge toxicological screening, which usually relies on targeted detection of known compounds. To address this limitation, we developed a novel, database-independent analytical workflow capable of anticipating unknown or emerging NPS in complex biological matrices. A comprehensive workflow combining sample preparation, orthogonal liquid chromatography, and high-resolution tandem mass spectrometry (LC-HRMS/MS) was developed for the identification of new structures and their metabolites. Three extraction protocols were benchmarked in both reversed-phase (RP-LC) and hydrophilic interaction (HILIC) chromatographic modes to maximize analyte coverage. The method was optimized using 77 drug standards and extended to a mixture of 122 compounds (Mix122) to build an Anchor-Based Molecular Network (ABMN). Biological samples from presumed NPS consumers were integrated into the reference network to connect patient-derived features with anchor compounds. Data were processed with MZmine for feature extraction, MetGem for molecular networking, and SIRIUS for in silico structure prediction. Protocol P1 (protein precipitation and analyte concentration) provided the best extraction, recovering 90% of analytes with high chromatographic quality. P1 achieved the lowest limit of identification, enabling MS/MS acquisition for 100% of compounds at 50 ng/mL, 97% at 5 ng/mL, and 42% at 0.5 ng/mL. RP-LC and HILIC proved complementary, improving analyte coverage. The Mix122 dataset yielded chemically coherent clusters, supporting integration of clinical samples. Several structurally related analogues such as bromazolam, fluoromethamphetamine, or MDPHP were identified. The ABMN-based LC-HRMS/MS strategy provides a robust and transferable analytical platform for comprehensive and sensitive screening of unknown NPS, even at trace levels down to 1 ng/mL.
Indexed as
Identifiers
41381931What Socratic holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the Socratic graph.