Chemometrics in forensic chemistry — Part I: Implications to the forensic workflow

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

doi:10.1016/j.forsciint.2019.05.030

Cited by 45 publications

(19 citation statements)

References 56 publications

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“…18 Chemometrics is the area of chemistry devised to elicit all kinds of useful information from multidimensional data. 19 This tool has already found its application in forensic science [20][21][22][23][24][25][26][27][28][29][30] in analysis of fire debris 21 and in bloodstain investigations. 22 In addition to this, for examination of soil samples, chemometrics has been applied for analysis of UV-Vis spectra, 24 mass spectra, 25 for analysis of data collected using X-ray fluorescence and scattering spectrometry, 26 as well as thermogravimetric analysis.…”

Section: Introductionmentioning

confidence: 99%

“…22 In addition to this, for examination of soil samples, chemometrics has been applied for analysis of UV-Vis spectra, 24 mass spectra, 25 for analysis of data collected using X-ray fluorescence and scattering spectrometry, 26 as well as thermogravimetric analysis. 27 The details about advantages of chemometrics 23 and its use coupled with different instrumental methods for forensic purposes are described in review articles. 18,22,23 For this study, it is most important to state that IR spectroscopy coupled with attenuate total reflection accessory has been used in trace evidence analysis.…”

Section: Introductionmentioning

confidence: 99%

“…27 The details about advantages of chemometrics 23 and its use coupled with different instrumental methods for forensic purposes are described in review articles. 18,22,23 For this study, it is most important to state that IR spectroscopy coupled with attenuate total reflection accessory has been used in trace evidence analysis. 15,16 The forensics coupled with IR spectroscopy and chemometrics has been applied in discrimination of soil types using linear discriminant analysis and principal component (PC) analysis (PCA).…”

Section: Introductionmentioning

confidence: 99%

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Classification of urban soils for forensic purposes using supervised self‐organizing maps

Idrizi

Najdoski

Kuzmanovski

2021

Journal of Chemometrics

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Due to its transferability, soil has been commonly used as evidence in criminal investigations. In this work, urban soil samples taken from five parks are subject of analysis. Infrared spectroscopy was used as experimental technique. Using this technique, a total number of 80 samples of urban soils were examined. The infrared spectra were properly pre‐processed and were further used for development of classification models based on supervised self‐organizing maps. In order to perform the variable selection and the optimization of the supervised self‐organizing maps in automated manner, genetic algorithms were employed. Using this approach, for three locations with our models, we are able to successfully predict all samples used for external validation, while for the remaining two locations, 96% of the samples, used for external validation, were successfully classified by the developed models. In addition to this, the developed models were used for examination of influence of the weather and the seasonal changes on the composition of the soil. For this purpose, 3 years after the initial soil samples were collected, additional 12 samples were analyzed. All these samples were correctly classified by the previously developed model.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Classification of urban soils for forensic purposes using supervised self‐organizing maps

Idrizi

Najdoski

Kuzmanovski

2021

Journal of Chemometrics

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“…These products are often of doubtful quality, covering a whole range of purities and cutting agents and/or adulterants. Therefore, chemometric techniques are necessary, which are able to extract the information of interest from the recorded spectra 5 . Some instrument providers also offer a chemometric toolbox in their software especially for identification and clustering purposes.…”

Section: Introductionmentioning

confidence: 99%

An infrared spectroscopic approach to characterise white powders, easily applicable in the context of drug checking, drug prevention and on‐site analysis

Deconinck

Aït-Kaci

Raes

et al. 2020

Drug Testing and Analysis

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More and more events, such as the summer music festivals, are considering the possibilities for implementing on‐site testing of psychoactive drugs in the context of prevention and harm reduction. Although the on‐site identification is already implemented by plenty of drug checking services, the required rapid quantitative dosing of the composition of illicit substances is still a missing aspect for a successful harm reduction strategy at events. In this paper, an approach is presented to identify white powders as amphetamine, cocaine, ketamine or others and to estimate the purity of the amphetamine, cocaine and ketamine samples using spectroscopic techniques hyphenated with partial least squares (PLS) modelling. For identification purposes, it was observed that mid‐infrared spectroscopy hyphenated with PLS‐discriminant analysis allowed the distinction between amphetamine, cocaine, ketamine and other samples and this with a correct classification rate of 93.1% for an external test set. For quantitative estimation, near‐infrared spectroscopy was more performant and allowed the estimation of the dosage/purity of the amphetamine, cocaine and ketamine samples with an error of more or less 10% w/w. An easily applicable, practical and cost‐effective approach for on‐site characterisation of the majority of the psychoactive samples encountered in Belgian nightlife settings based on IR spectroscopy was proposed.

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“…22 Development of different practical chemometric tools is active challenge among forensic scientists. 23 Thus, the classification of heroin mixtures containing different additives is shown to be possible using multivariate analysis, 24 while clustering analysis enabled identification of heroin different routes, 25 or establishing its trafficking network. 26 This study was aimed to develop a model based on the use of midinfrared spectroscopy data and chemometrics, with the purpose to obtain rapid information about the prediction of diacetylmorphine quantity range and presence of cutting agents in the seized illicit heroin samples.…”

Section: Introductionmentioning

confidence: 99%

Chemometric Approach to a Rapid Attenuated Total Reflection Fourier Transform Infrared Analysis of Complex Heroin-Based Mixtures

et al. 2020

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Heroin is one of the most frequently seized drugs in the South-Eastern Europe. Due to the position in the Balkan route, the Republic of Serbia keeps important role in suppression of the trafficking of heroin for domestic and foreign illegal market. This research is aimed to provide a good scientific approach in the field of seized heroin analysis. Two different forms of heroin are present in the illegal market, mostly in mixtures with typical "cutting" agents: caffeine, paracetamol and sugars. It was observed that the quantity of pure heroin in seized samples slightly increases from year to year. The aim of this study was to produce a reliable and fast procedure for classification of illicit heroin samples and determination of the concentration range of heroin in the samples. For that purpose the Fourier Transformed Infrared Spectroscopy (ATR technique) was used and combined with chemometric methods (PCA, CA, PLS). Principal components analysis (PCA), as an unsupervised model, was used for exploratory purposes, to identify trends, similarities and differences between samples, by reducing the dimensionality of the data. The cluster classification of examined samples turned out to be extremely useful to evaluate the possibilities of the ATR-FTIR technique to classify the samples appropriately into the patterns, the constituted clusters. Additionally PLS was the suitable method for the purpose of determination of the heroin hydrochloride concentration range in examined samples. It is proved that the joined application of spectroscopy and chemometrics can be extremely convenient and useful for forensic and drugs control laboratories.

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Chemometrics in forensic chemistry — Part I: Implications to the forensic workflow

Cited by 45 publications

References 56 publications

Classification of urban soils for forensic purposes using supervised self‐organizing maps

Classification of urban soils for forensic purposes using supervised self‐organizing maps

An infrared spectroscopic approach to characterise white powders, easily applicable in the context of drug checking, drug prevention and on‐site analysis

Chemometric Approach to a Rapid Attenuated Total Reflection Fourier Transform Infrared Analysis of Complex Heroin-Based Mixtures

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