1. ABOUT THE DATASET ------------ Title: Dataset to support 'Rapid and accurate biological sex estimation by LAP-MALDI MS analysis of child teeth' Creator(s): Lily R. Adair (https://orcid.org/0009-0001-2652-9960), Rainer Cramer (https://orcid.org/0000-0002-8037-2511) Organisation(s): University of Reading Rights-holder(s): University of Reading Publication Year: 2025 Description: This dataset includes raw and processed data demonstrating the use of a new rapid workflow for estimating the biological sex of human individuals using liquid atmospheric-pressure matrix-assisted laser desorption/ionisation (LAP-MALDI) mass spectrometry (MS) and MS/MS analysis of amelogenin peptides. By applying a straightforward classification rule that leverages a panel of MS and MS/MS ion signals, it was also possible to estimate the biological sex of deciduous teeth. All teeth were obtained from a single site (St. Oswald’s Priory, Gloucester, UK) and together with their skeletal remains curated by the Department of Archaeology at the University of Reading. All MS and MS/MS analyses were conducted using a modified Synapt G2-Si (Waters, Wilmslow, UK) equipped with a custom-built atmospheric pressure MALDI source. Raw data were processed with Mascot Distiller (Version 2.8.5.0, 64-bit; Matrix Science, London, UK) for automated peak picking, with each raw data file analysed using three different signal-to-noise ratios (S/N): 2, 10, and 50. Cite as: Adair, Lily R. and Cramer, Rainer (2025): Dataset to support 'Rapid and accurate biological sex estimation by LAP-MALDI MS analysis of child teeth'. University of Reading. Dataset. https://doi.org/10.17864/1947.001402 Related publication: Adair, L. R., Lewis, M., & Cramer, R. Rapid and accurate biological sex estimation by LAP-MALDI MS analysis of child teeth. Analytical Chemistry. Submitted for review. Contact: Prof. Rainer Cramer, Department of Chemistry, University of Reading, Reading RG6 6DX, United Kingdom, Tel: 0118 378 4550, Email: r.k.cramer@reading.ac.uk Acknowledgements: This research was supported by the Engineering and Physical Sciences Research Council (EPSRC) through grant EP/V047485/1. 2. TERMS OF USE ------------ Copyright 2025 University of Reading. This dataset is licensed under a Creative Commons Attribution 4.0 International Licence: https://creativecommons.org/licenses/by/4.0/. 3. PROJECT AND FUNDING INFORMATION ------------ Title: A Cost-Effective High-Speed Clinical Diagnostics Instrument for Large Population Screening Based on Novel Liquid AP-MALDI MS Technology Dates: 2021-2025 Funding organisation: Engineering and Physical Sciences Research Council Grant no.: EP/V047485/1 Title: Advancing LAP-MALDI mass spectrometry profiling/biotyping for the analysis of microbes and their pathogenicity Dates: 2022-2025 Funding organisation: University of Reading 4. CONTENTS ------------ Raw_Data_Files.zip Peak_Lists.zip Raw_Data_Files.zip contains 33 files; one for the LAP-MALDI MS survey scan and two for the subsequent MS/MS analyses (at m/z 829.5 and at m/z 879.4) for each tooth analysed. The skeleton number can be found in the file name. For skeleton 106 and 136 there are two replicates for all analyses. Peak_Lists.zip contains a total of 99 .txt files as there are three peak lists per raw data file (one for each MS and MS/MS raw file and for each S/N of 2, 10 and 50). 5. METHODS ----------- The LAP-MALDI MS and MS/MS data were generated using a commercial mass spectrometer, a Synapt G2-Si (Waters) mass spectrometer equipped with a custom-built AP-MALDI source. MassLynx (ver. 4.2; Waters) software was used to acquire and process the data (.raw data folders). Further processing was carried out using Mascot Distiller (ver. 2.8.5.0; Matrix Science).