Chemometrics in forensic chemistry — Part II: Standardized applications – Three examples involving illicit drugs

Salonen, Tuomas; Ahrens, Björn; Bovens, Michael; Eliaerts, Joy; Huhtala, Sami; Nordgaard, Anders; Alberink, Ivo

doi:10.1016/j.forsciint.2019.110138

Cited by 11 publications

(5 citation statements)

References 17 publications

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Section: Resultsmentioning

confidence: 99%

“…In Step 1 of the development, the pretreatments and distance measures used in the combinatory approach were chosen based on application and documented usage in profiling models for a wide range of drug substances. 1 , 28 , 36 , 38 , 43 , 44 , 45 The combinatory approach is also commonly used for developing profiling models, to determine the best separation of the linked and unlinked data. In Step 2 of the development, AUC values ranged from 0.861 to 0.999 for the evaluated combinations, with non‐pretreated models giving less discrimination, which can be seen in Table 2 .…”

Section: Resultsmentioning

confidence: 99%

“…A combinatory chemometric approach was employed to determine the most suitable combinations of pretreatments and comparison metrics. Four pretreatments and five comparison metrics had been shown by others to be the most suitable when developing a profiling method 1,7,27–29 . Fourteen total variations of these pretreatments (Table S1) with the five comparison metrics (Table S2) were tested for a total of 70 combinations.…”

Section: Methodsmentioning

confidence: 99%

“…Four pretreatments and five comparison metrics had been shown by others to be the most suitable when developing a profiling method. 1 , 7 , 27 , 28 , 29 Fourteen total variations of these pretreatments (Table S1 ) with the five comparison metrics (Table S2 ) were tested for a total of 70 combinations.…”

Section: Methodsmentioning

confidence: 99%

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Cocaine profiling method retrospectively developed with nontargeted discovery of markers using liquid chromatography with time‐of‐flight mass spectrometry data

Carby-Robinson

Dalsgaard

Mollerup

et al. 2021

Drug Testing and Analysis

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Illicit drug profiling performed by forensic laboratories assists law enforcement agencies through providing information about chemical and/or physical characteristics of seized specimens. In this article, a model was developed for the comparison of seized cocaine based on retrospective analysis of data generated from ultrahigh performance liquid chromatography with time-of-flight mass spectrometry (UHPLC-TOF-MS) comprehensive drug screening. A nontargeted approach to discover target compounds was employed, which generated 53 potential markers using data from cocaine positive samples. Twelve marker compounds were selected for the development of the final profiling model. The selection included a mixture of commonly used cocaine profiling targets and other cocaine-related compounds. Combinations of pretreatments and comparison metrics were assessed using receiver operating characteristic curves to determine the combination with the best discrimination between linked and unlinked populations. Using data from 382 linked and 34,519 unlinked distances, a classification model was developed using a combination of the standardization and normalization transformations with Canberra distance, resulting in a linked cut-off with a 0.5% false positive rate. The present study demonstrates the applicability of retrospectively developing a cocaine profiling model using data generated from UHPLC-TOF-MS nontargeted drug screening without pre-existing information about cocaine impurities. The developed workflow was not specific to cocaine and thus could potentially be applied to any seized drug in which there are both sufficient data and impurities present.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

See 2 more Smart Citations

Cocaine profiling method retrospectively developed with nontargeted discovery of markers using liquid chromatography with time‐of‐flight mass spectrometry data

Carby-Robinson

Dalsgaard

Mollerup

et al. 2021

Drug Testing and Analysis

View full text Add to dashboard Cite

show abstract

“…Vibrational spectroscopy also has a history of being used for controlled substance analysis ,− and is often paired with chemometrics to mine complex data. ,− One reason that vibrational spectroscopy is well suited for forensic analysis is that hand-held IR and Raman spectrometers can be used to analyze evidence in the field, such as illicit drugs . For example, a portable IR spectrometer has been used to quantify fentanyl in street samples .…”

Section: Chemistry: Seized Drugs and Toxicologymentioning

confidence: 99%