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: Investigating liquid AP-MALDI MS for large-scale analysis of liquid samples
Dates: September 2014/March 2018
Funding organisation: EPSRC
Grant no.: DTG no.1498422 

2. DATASET
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Title: Dataset supporting collision-induced dissociation of doubly-charged barium-cationized lipids by AP-MALDI MS.
Description:  Dataset contains mass spectrometry datafiles supporting a project investigating the utility of multiply charged lipid-metal adducts (with the formula [L+M]2+) for structural analysis of phospholipids. All data was acquired on a home-built AP-MALDI source from liquid samples. 

Publication Year: 2017

Creator(s): Oliver Hale, Rainer Cramer
Organisation(s): University of Reading

3. TERMS OF USE
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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:
Adducts.zip (subfolders include spectra for the alkaline earth metals abundance study, extra 2+, 3+ metal ions.)
BaCl2_Concentration.zip (for electronic supporting information figure S1)
CID-TOF_MS2.zip
ISD-CID-TOF_MS3.zip
Soya_Extract.zip
TOF_MS.zip

All data was obtained using proprietary software MassLynx (Waters) and stored using closed source proprietary data format. 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. 

5. METHOD and PROCESSING
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The dataset contains data that was generated using a commercial mass spectrometer Synapt-G2Si (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. TAP MS).
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.