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Mass Spectrometry-Driven Advancements in Forensic Science

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A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Analytical Chemistry".

Deadline for manuscript submissions: closed (31 May 2023) | Viewed by 9291

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Special Issue Editor

Prof. Dr. Simona Francese

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Guest Editor

Centre for Mass Spectrometry Imaging, Biomolecular Sciences Research Centre, Sheffield Hallam University, Sheffield S1 1WB, UK
Interests: mass spectrometry; surface techniques; fingermarks; biofluids; translational science; innovative pathology screenings

Special Issue Information

Dear Colleagues,

Mass spectrometry has been and still is a pivotal technique contributing to several research questions in the life science field. Particularly in the last two decades, mass spectrometry technological advancements have also clearly contributed to forensic science, and some techniques in particular are emerging as a powerful analytical tool to inform police and forensic providers’ casework and strengthen judicial debates. This Special Issue aims to highlight mass spectrometry applications which have a clear potential or have contributed to game-changing gathering of intelligence in forensic investigations. Technology readiness level associated with the specific technique/application range from 3 (analytical and experimental critical function and/or characteristic proof of concept) to 9 (actual technology qualified through successful mission operations)[1], according to the Ministry of Defence Scale, UK). As such, peer review articles focusing on specific applications as well as police casework are both welcome. Additionally, in the light of method transferability, applications of MS in other forms of intelligence gathering are welcome including (among others) paleoproteomics, authenticity in artwork, and antidoping.

[1] These TRL definitions are according to the Ministry of Defence scale, UK (https://www.gov.uk/guidance/defence-and-security-accelerator-terms-and-conditions-and-contract-guidance)

Prof. Dr. Simona Francese
Guest Editor

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Keywords

forensic mass spectrometry
intelligence
transferability
imaging
profiling
evidence

Published Papers (6 papers)

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Research

14 pages, 2462 KiB

Open AccessArticle

Differentiation of Body Fluid Stains Using a Portable, Low-Cost Ion Mobility Spectrometry Device—A Pilot Study

by Cameron Heaton, Simon Clement, Paul F. Kelly, Roberto S. P. King and James C. Reynolds

Molecules 2023, 28(18), 6533; https://doi.org/10.3390/molecules28186533 - 9 Sep 2023

Cited by 1 | Viewed by 1121

Abstract

The identification and recovery of suspected human biofluid evidence can present a bottleneck in the crime scene investigation workflow. Crime Scene Investigators typically deploy one of a number of presumptive enhancement reagents, depending on what they perceive an analyte to be; the selection of this reagent is largely based on the context of suspected evidence and their professional experience. Positively identified samples are then recovered to a forensic laboratory where confirmatory testing is carried out by large lab-based instruments, such as through mass-spectrometry-based techniques. This work proposes a proof-of-concept study into the use of a small, robust and portable ion mobility spectrometry device that can analyse samples in situ, detecting, identifying and discriminating commonly encountered body fluids from interferences. This analysis exploits the detection and identification of characteristic volatile organic compounds generated by gentle heating, at ambient temperature and pressure, and categorises samples using machine learning, providing investigators with instant identification. The device is shown to be capable of producing characteristic mobility spectra using a dual micro disc pump configuration which separates blood and urine from three visually similar interferences using an unsupervised PCA model with no misclassified samples. The device has the potential to reduce the need for potentially contaminating and destructive presumptive tests, and address the bottleneck created by the time-consuming and laborious detection, recovery and analysis workflow currently employed. Full article

(This article belongs to the Special Issue Mass Spectrometry-Driven Advancements in Forensic Science)

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12 pages, 9893 KiB

Open AccessArticle

Expanding the Efficacy of Fingermark Enhancement Using ToF-SIMS

by Deborah Charlton, Catia Costa, Steven J. Hinder, John F. Watts and Melanie J. Bailey

Molecules 2023, 28(15), 5687; https://doi.org/10.3390/molecules28155687 - 27 Jul 2023

Cited by 1 | Viewed by 1107

Abstract

Time-of-flight secondary ion mass spectrometry (ToF-SIMS) has been shown to enhance fingermark recovery compared to standard processes used by police forces, but there is no data to show how generally applicable the improvement is. Additionally, ToF-SIMS can be run in either positive or negative ion mode (or both), and there is no data on which mode of operation is most effective at revealing fingerprints. This study aims to fill these gaps by using ToF-SIMS to image fingerprints deposited on two common exhibit-type surfaces (polyethylene and stainless steel) using 10 donors and ageing fingerprints in either ambient, rainwater, or underground for 1 and 5 months. In all, 120 fingerprints were imaged using ToF-SIMS, and each was run in positive and negative modes. A fingerprint expert compared the fingerprint ridge detail produced by the standard process to the ToF-SIMS images. In over 50% of the samples, ToF-SIMS was shown to improve fingerprint ridge detail visualised by the respective standard process for all surfaces tested. In over 90% of the samples, the ridge detail produced by ToF-SIMS was equivalent to standard development across all different ageing and exposure conditions. The data shows that there is a benefit to running the ToF-SIMS in both positive and negative modes, even if no ridge detail was seen in one mode. Full article

(This article belongs to the Special Issue Mass Spectrometry-Driven Advancements in Forensic Science)

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14 pages, 3243 KiB

Open AccessArticle

Identification and Synthesis of Selected In Vitro Generated Metabolites of the Novel Selective Androgen Receptor Modulator (SARM) 2f

by Tristan Möller, Hui-Chung Wen, Nana Naumann, Oliver Krug and Mario Thevis

Molecules 2023, 28(14), 5541; https://doi.org/10.3390/molecules28145541 - 20 Jul 2023

Cited by 3 | Viewed by 1663

Abstract

Among anabolic agents, selective androgen receptor modulators (SARMs) represent a new class of potential drugs that can exhibit anabolic effects on muscle and bone with reduced side effects due to a tissue-selective mode of action. Besides possible medical applications, SARMs are used as performance-enhancing agents in sports. Therefore, they are prohibited by the World Anti-Doping Agency (WADA) in and out of competition. Since their inclusion into the WADA Prohibited List in 2008, there has been an increase in not only the number of adverse analytical findings, but also the total number of SARMs, making continuous research into SARMs an ongoing topic in the field of doping controls. 4-((2R,3R)-2-Ethyl-3-hydroxy-5-oxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile (SARM 2f) is a novel SARM candidate and is therefore of particular interest for sports drug testing. This study describes the synthesis of SARM 2f using a multi-step approach, followed by full characterization using liquid chromatography–high-resolution mass spectrometry (LC-HRMS) and nuclear magnetic resonance spectroscopy (NMR). To provide the first insights into its biotransformation in humans, SARM 2f was metabolized using human liver microsomes and the microsomal S9 fraction. A total of seven metabolites, including phase I and phase II metabolites, were found, of which three metabolites were chemically synthesized in order to confirm their structure. Those can be employed in testing procedures for routine doping controls, further improving anti-doping efforts. Full article

(This article belongs to the Special Issue Mass Spectrometry-Driven Advancements in Forensic Science)

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13 pages, 1943 KiB

Open AccessArticle

Statistical Modelling Investigation of MALDI-MSI-Based Approaches for Document Examination

by Johan Kjeldbjerg Lassen, Robert Bradshaw, Palle Villesen and Simona Francese

Molecules 2023, 28(13), 5207; https://doi.org/10.3390/molecules28135207 - 4 Jul 2023

Viewed by 1647

Abstract

Questioned document examination aims to assess if a document of interest has been forged. Spectroscopy-based methods are the gold standard for this type of evaluation. In the past 15 years, Matrix-Assisted Laser Desorption Ionisation–Mass Spectrometry Imaging (MALDI-MSI) has emerged as a powerful analytical tool for the examination of finger marks, blood, and hair. Therefore, this study intended to explore the possibility of expanding the forensic versatility of this technique through its application to questioned documents. Specifically, a combination of MALDI-MSI and chemometric approaches was investigated for the differentiation of seven gel pens, through their ink composition, over 44 days to assess: (i) the ability of MALDI MSI to detect and image ink chemical composition and (ii) the robustness of the combined approach for the classification of different pens over time. The training data were modelled using elastic net logistic regression to obtain probabilities for each pen class and assess the time effect on the ink. This strategy led the classification model to yield predictions matching the ground truth. This model was validated using signatures generated by different pens (blind to the analyst), yielding a 100% accuracy in machine learning cross-validation. These data indicate that the coupling of MALDI-MSI with machine learning was robust for ink discrimination within the dataset and conditions investigated, which justifies further studies, including that of confounders such as paper brands and environmental factors. Full article

(This article belongs to the Special Issue Mass Spectrometry-Driven Advancements in Forensic Science)

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16 pages, 2173 KiB

Open AccessArticle

by Elizabeth Johnston and Michael Buckley

Molecules 2023, 28(13), 4899; https://doi.org/10.3390/molecules28134899 - 21 Jun 2023

Cited by 3 | Viewed by 1796

Abstract

One of the key questions in forensic cases relates to some form of age inference, whether this is how old a crime scene is, when in time a particular crime was committed, or how old the victim was at the time of the crime. These age-related estimations are currently achieved through morphological methods with varying degrees of accuracy. As a result, biomolecular approaches are considered of great interest, with the relative abundances of several protein markers already recognized for their potential forensic significance; however, one of the greatest advantages of proteomic investigations over genomics ones is the wide range of post-translational modifications (PTMs) that make for a complex but highly dynamic resource of information. Here, we explore the abundance of several PTMs including the glycosylation, deamidation, and oxidation of several key proteins (collagen, fetuin A, biglycan, serum albumin, fibronectin and osteopontin) as being of potential value to the development of an age estimation tool worthy of further evaluation in forensic contexts. We find that glycosylations lowered into adulthood but deamidation and oxidation increased in the same age range. Full article

(This article belongs to the Special Issue Mass Spectrometry-Driven Advancements in Forensic Science)

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10 pages, 2386 KiB

Open AccessCommunication

Detection of Three Opioids (Morphine, Codeine and Methadone) and Their Metabolites (6-Monoacetylmorphine and 2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine) in Larvae of Lucilia sericata Species by UHPLC-TF-MS and Validation

by Erika Buratti, Gianmario Mietti, Marta Cippitelli, Alice Cerioni, Rino Froldi, Mariano Cingolani and Roberto Scendoni

Molecules 2023, 28(12), 4649; https://doi.org/10.3390/molecules28124649 - 8 Jun 2023

Cited by 1 | Viewed by 1297

Abstract

Insects on corpses could be a useful tool for the detection of exogenous substances such as drugs of abuse. The identification of exogenous substances in carrion insects is critical for proper estimation of the postmortem interval. It also provides information about the deceased person that may prove useful for forensic purposes. High-performance liquid chromatography coupled with Fourier transform mass spectrometry is a highly sensitive analytical technique that can identify substances even at very low concentrations, such as in the case of searching for exogenous substances in larvae. In this paper, a method is proposed for the identification of morphine, codeine, methadone, 6-monoacetylmorphine (6-MAM) and 2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine (EDDP) in the larvae of Lucilia sericata, a common carrion fly widely distributed in temperate areas of the world. The larvae, which were reared on a pig meat substrate, were killed once they reached their third stage by immersion in hot water at 80 °C and aliquoted into 400 mg samples. The samples were fortified with 5 ng of morphine, methadone and codeine. After solid-phase extraction, the samples were processed with a liquid chromatograph coupled to a Fourier transform mass spectrometer. This qualitative method has been validated and tested on larvae from a real case. The results lead to the correct identification of morphine, codeine, methadone and their metabolites. This method could prove useful in cases where toxicological analysis must be conducted on highly decomposed human remains, where biological matrices are very limited. Furthermore, it could help the forensic pathologist to better estimate the time of death, as the growth cycle of carrion insects can undergo changes if exogenous substances are taken. Full article

(This article belongs to the Special Issue Mass Spectrometry-Driven Advancements in Forensic Science)

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