Development of a single retention time prediction model integrating multiple liquid chromatography systems: Application to new psychoactive substances

Research output: Contribution to journalJournal articleResearchpeer-review

Documents

  • Fulltext

    Final published version, 976 KB, PDF document

Database-driven suspect screening has proven to be a useful tool to detect new psychoactive substances (NPS) outside the scope of targeted screening; however, the lack of retention times specific to a liquid chromatography (LC) system can result in a large number of false positives. A singular stream-lined, quantitative structure-retention relationship (QSRR)-based retention time prediction model integrating multiple LC systems with different elution conditions is presented using retention time data (n = 1281) from the online crowd-sourced database, HighResNPS. Modelling was performed using an artificial neural network (ANN), specifically a multi-layer perceptron (MLP), using four molecular descriptors and one-hot encoding of categorical labels. Evaluation of test set predictions (n = 193) yielded coefficient of determination (R2) and mean absolute error (MAE) values of 0.942 and 0.583 min, respectively. The model successfully differentiated between LC systems, predicting 54%, 81% and 97% of the test set within ±0.5, ±1 and ±2 min, respectively. Additionally, retention times for an analyte not previously observed by the model were predicted within ±1 min for each LC system. The developed model can be used to predict retention times for all analytes on HighResNPS for each participating laboratory's LC system to further support suspect screening.

Original languageEnglish
Article number339035
JournalAnalytica Chimica Acta
Volume1184
Number of pages10
ISSN0003-2670
DOIs
Publication statusPublished - 2021

Bibliographical note

Funding Information:
The authors would like to sincerely thank all the contributors of HighResNPS, without whom this study would not be possible.

Publisher Copyright:
© 2021 The Author(s)

    Research areas

  • High-resolution mass spectrometry, New psychoactive substances, Retention time prediction, Suspect screening

Number of downloads are based on statistics from Google Scholar and www.ku.dk


No data available

ID: 281286090