1. ABOUT THE DATASET ------------ Title: Ultrahigh-throughput LAP-MALDI MS analysis of peptides and an enzyme assay Creator(s): Henriette Krenkel[1], Rainer Cramer[1] Organisation(s): 1. University of Reading Rights-holder(s): University of Reading Publication Year: 2021 Description: As part of the PhD project "Advancing liquid MALDI Ion Source Designs and Applications in Modern Biological Mass Spectrometry" funded by the University of Reading and Waters Corporation the possiblity for high-throughput analysis of biomolecules was investigated. Raw and processed data for liquid atmospheric-pressure matrix-assisted laser desorption/ionisation (LAP-MALDI) mass spectrometry analysis of peptides and enzyme assay at speeds greater than 20 samples/s using a hardware and software-modified Synapt G2-Si with a UV laser are presented. The deposited data relate to the research article "Ultrahigh-Throughput Sample Analysis Using Liquid Atmospheric Pressure Matrix-Assisted Laser Desorption/Ionization Mass Spectrometry", 2022, Krenkel et al., https://doi.org/10.1021/acs.analchem.1c05614. Cite as: Krenkel, Cramer (2021): Ultrahigh-throughput LAP-MALDI MS analysis of peptides and an enzyme assay. University of Reading. Dataset. https://doi.org/10.17864/1947.000338 Related publication: Ultrahigh-Throughput Sample Analysis Using Liquid Atmospheric Pressure Matrix-Assisted Laser Desorption/Ionization Mass Spectrometry, 2022, Krenkel et al. https://doi.org/10.1021/acs.analchem.1c05614. Contributors: Jeffery Brown[2], Keith Richardson[2], Emmy Hoyes[2], Michael Morris[2]; [2] Waters Corporation 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 2. TERMS OF USE ----------------- Copyright 2021 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: Advancing liquid MALDI ion source designs and applications in modern biological mass spectrometry Dates: 2018-2022 Funding organisation: University of Reading, Waters Corporation 4. CONTENTS ------------ File listing: figure_1.7z figure_2.7z figure_3.7z figure_4.7z SupFig_2.7z SupFig_3.7z SupFig_4.7z SupFig_5.7z SupFig_6.7z SupFig_7.7z The files are divided by the figure they were used for. Raw files are in a proprietary format which can be opened with the mass spectrometry vendor's software (MassLynx by Waters). All data files contain a _extern file with relevant instrument settings recorded. These can be opened in Notepad or a similar text editor. SCL files contain calibration information. Raw data acquired with the SONAR modifications was converted to MassLynx-readable files (XX-flatten.raw) using CDTFlatten02 (custom software). Raw files were sliced into individual samples using the custom software SampleFinder (XX-coord) containing the log file and one folder XX-sliced which contains individual raw files for each sample. Ion intensities were extracted using SpecProc and were saved as xx-specproc.csv. Extracted ion chromatograms (EIC) were saved as txt files named as xx-EIC-MASS and spectra as xx.txt. EIC (.txt) and total ion chromatograms (TIC) contain scan number and intensity. Mass spectra (.txt) contain m/z and intensity. 5. METHODS -------------------------- The dataset contains data that was generated using a commercial mass spectrometer Synapt G2-Si HDMS (Waters) equipped with an in-house developed AP-MALDI ion source. Masslynx (ver. 4.2; Waters) software was used to collect and process the data. Further processing making use of 2 applications developed by the authors [which can be obtained on request] and SpecProc (see https://sourceforge.net/projects/specproc/) and SpecProc SampleList (see https://sourceforge.net/projects/specproc-samplelist/). ToF calibration was performed post acquisition on [Glu1]-fibrinopeptide B fragments.