A multi-modal mass spectrometry approach for the detection and mapping of date rape drugs in fingermarks

Francese, Simona and Langridge, James and Claude, Emmanuelle and Krishna, Rohith and Hamer, Keaton and Cole, Laura and Bradshaw, Robert and Bucek, Jan and Bleay, Stephen (2025). A multi-modal mass spectrometry approach for the detection and mapping of date rape drugs in fingermarks. SHU Research Data Archive (SHURDA). http://doi.org/10.17032/shu-0000000234

Summary

Drug facilitated sexual assault (DFSA) is an issue of growing concern. As these drugs are metabolised very quickly, toxicological evidence from biological fluids, corroborating the victim’s statement, is challenging to recover, especially with late reports. Ihe data collected and deposited here pertain to the development of an additional method involving the analysis of the victim’s fingermarks recovered at the scene(s) of the crime, which may contain the parent drug and its metabolite.In this light, the dataset deposited includes the raw imaging and profiling data acquired using Matrix Assisted Laser Desorption Ionisation Mass Spectrometry Imaging, Desorption Electrospray Ionisation Mass Spectrometry Imaging and Soft Ionisation by Chemical Reaction In Transfer from fingermarks contaminated with risperidone and/or its pharmacologically active metabolite paliperidone as a case study.

Alternative title:

Drug imaging in Fingermarks

Keywords:

Fingerprints; Fingermarks; MALDI MSI; DESI MSI; SICRIT; DFSA; antipsychotics; risperidone; paliperidone

Creators:

Corporate Creator:

Waters Corporation (Wilsmslow, UK), Plasmion GmbH, (Augsburg, Germany)

Contributors:

- Researcher
- Krishna, Rohith
- https://orcid.org/0000-0002-1111-4578
- Researcher
- Hamer, Keaton
- Co-Investigator
- Bradshaw, Robert
- https://orcid.org/0000-0003-1533-2166
- Co-Investigator
- Cole, Laura
- https://orcid.org/0000-0002-2538-6291
- Co-Investigator
- Bleay, Stephen
- https://orcid.org/0000-0002-9176-5337
- Project Member
- Bucek, Jan
- Principal Investigator
- Francese, Simona
- http://orcid.org/0000-0002-1381-1262

Academic units:

Faculty of Health and Wellbeing (HWB) > Research Centres > Biomolecular Sciences Research Centre (BSRC)

Funders:

Funder Name	Grant Number	Funder ID
Sheffield Hallam University	Transforming Lives Collaborative studenship
Waters Corporation	Transforming Lives Collaborative studenship	https://doi.org/10.13039/100024208

Royal Society of Chemistry, Contributors

Publisher of the data:

SHU Research Data Archive (SHURDA)

Publication date:

20 May 2025

Data last accessed:

No data downloaded yet

Embargo expiry date:

30 May 2025

DOI:

http://doi.org/10.17032/shu-0000000234

SHURDA URI:

https://shurda.shu.ac.uk/id/eprint/234

Additional details

Types of data:

Dataset

Collection period:

From	To
1 January 2024	31 January 2025

Geographic coverage:

Sheffield Hallam University

Data collection method:

Data were acquired using MassLynx™ (v4.2 SCN2021-Beta for Xevo TQ-XS, v4.2 SCN1016 for cIMS, v4.2 SCN991 for SYNAPT-G2, v4.2 SCN1026 for MRT), DESI Method Editor v.2.3.8 (Waters Corporation, Wilmslow Uk), Omni Spray 2-D v2.1.0 (Prosolia Inc., Indiana, USA) for Xevo TQ-XS and the Quartz (v2.12.1 for cIMS, v2.7.1 for MRT) software. Data (images and mass spectra) have been collected on 1) a qToF Synapt G2 HDMS mass spectrometer (Waters Corp. Manchester, UK) coupled to a SICRIT Ionisation source (Plasmion GmbH, Germany) 2) a SELECT SERIES MALDI MRT mass spectrometer (Waters Corp. Manchester, UK) 3) a SELECT SERIES DESI (XS) MRT mass spectrometer (Waters Corp. Manchester, UK) 3) a Xevo TQ-XS tandem mass spectrometer (Waters Corp. Manchester, UK)

Data processing and preparation activities:

This repository only holds raw data as the processed data are available through the publication linked to this dataset: Krishna et al 2025 Analyst. In that publication data have been processed as it follows: Mass spectra were processed either directly in Masslynx v4.2 (respective releases as above) or opened in Masslynx and exported into mMass, an open-source mass spectral analysis platform. MSI experiments were set up using DESI Method Editor v2.3.8 for the Xevo TQ-XS, and Quartz (v2.12.1, v2.7.1) for cIMS, and MRT respectively. All the DESI-cIMS and MALDI-MRT imaging experiments were processed and visualised using HDI v1.8 (Waters Corporation, Wilmslow UK) with the following settings: MS resolution of (100,000 for cIMS, and 200,000 for MRT), m/z window of (0.02 for cIMS, and 0.005 for MRT), and the number of most intense peaks set to 1000. The DESI-Xevo TQ-XS MRM images were auto processed from Masslynx and visualised in HDI v1.8. . Except for those generated by the Xevo TQ-XS , all the images were TIC (Total Ion Count), normalised unless specified otherwise. Relevant regions of interests (ROI) were exported to MassLynx™ v4.2 (respective releases as above) software for spectral analysis.

Statement on legal, ethical and access issues:

No legal or access issues to report. Data have been collected following SHU Ethical Approval ER60882966

Additional information:

The data have been organised into folders. Each folder contained RAW data shown in one of the figures of the paper. There are Fig 1-7 subfolders and Fig S2 subfolder. The main folder contains a word document named "Data description" which briefly illustrates the type of data that can be found in each subfolder. Each subfolder contains a word document that describes in more details the location of the data in additional subfolders and they way they were acquired and processed, as well as how they can be viewed by others for re-processing.

Resource language:

English

Metadata language:

English

Depositing User:

Simona Francese

Date Deposited:

23 May 2025 13:11

Last Modified:

23 May 2025 13:11