0. SECTIONS
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1. Project
2. Dataset
3. Terms of Use
4. Contents
5. Method and Processing

1. PROJECT
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Title: Dataset to support AP-MALDI native ion mobility-mass spectrometry using liquid samples.
Dates: September 2014/March 2018
Funding organisation: EPSRC, Waters Corporation
Grant no.: DTG no.1498422 

2. DATASET
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Title: Dataset to support AP-MALDI native MS.
Description:  The dataset contains ion mobility-mass spectrometry data used for figures in the article. The article 'Atmospheric pressure ultraviolet laser desorption and ionization from liquid samples for native mass spectrometry' was submitted for review in Summer 2019 by Hale and Cramer. 
Files in the root of the folder relate to figures 1 (native and denatured HEWL ions) and 2 (arrival time distribution plots for the ions shown in figure 1) in the article.
Files in the 'HEWL CIU' folder were used for the CIU figures (showcasing unfolding of folded HEWL ions) in the supporting information.

Publication Year: 2019 (submitted for review)

Creator(s): Oliver J. Hale1, and Rainer Cramer1
Contributors: Michael Morris2
Organisation(s): 1:University of Reading 2: Waters Corporation

3. TERMS OF USE
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Copyright 2019 University of Reading.

This dataset is licensed under a Creative Commons Attribution 4.0 International Licence: https://creativecommons.org/licenses/by/4.0/.

4. CONTENTS
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File listing:

Article_Data.zip

The .zip archive contains ion mobility-mass spectrometry data used for figures 1 and 2 in the main article (root of folder) and supporting information (HEWL CIU folder).

All data was obtained using proprietary software MassLynx 4.1 (Waters) and stored using closed source proprietary data format (Waters .raw). Data is stored as is to maintain full compatibility with Waters proprietary software; however several free open source software packages are available to convert the data to an open source file format mzML, e.g. msconvert utility by ProteoWizard project http://proteowizard.sourceforge.net/downloads.shtml.
The spreadsheet is porvided as an .xlsx document and may be opened with Microsoft Excel.

5. METHOD and PROCESSING
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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. 4.1; Waters) software was used to collect and process the data. Further processing making use of the ion mobility function was performed with DriftScope (v.2.8; Waters) as necessary (e.g. charge state filtering, drift time function export).
All data files contain a '_HEADER' and '_extern' file with relevant instrument settings and employed methods recorded. These can be opened in Notepad or a similar text editor.
UniDec, freely available software from the University of Oxford website (http://unidec.chem.ox.ac.uk), is recommended for viewing, processing and deconvoluting protein mass spectra due to its advanced binning, smoothing and background subtraction methods.