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

1. PROJECT
------------
Title: Developing liquid AP-MALDI MS as a rapid large-scale classification method for determining farm animal health
Dates: January 2018 - September 2020
Funding organisation: Biotechnology and Biological Sciences Research Council
Grant no.: BBSRC BB-R002975-1

2. DATASET
------------
Title: Rapid liquid AP-MALDI MS profiling of lipids and proteins from goat and sheep milk for speciation and colostrum analysis.
Description:  The dataset supports the article by Piras et al. 2020, 'Rapid liquid AP-MALDI MS profiling of lipids and proteins from goat and sheep milk for speciation and colostrum analysis'. The dataset contains mass spectrometry data, multivariate models and validation reports.

Publication Year: 2020

Creator(s): Cristian Piras, Rainer Cramer


3. TERMS OF USE
-----------------

Copyright 2020 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
------------
File listing:

Colostrum_dataset.zip: Raw data and multivariate model for the colostrum analysis
Goat_Sheep_milk_dataset.zip: Raw data and multivariate model for the goat and sheep milk analysis (speciation)
270919_CP_SHEEP_1513_TC.raw.zip: Raw data for the MS/MS identification
Sheep_Goat_mix.zip: Raw data and multivariate project for the sheep and goat milk mixtures analysis
1513_peaklist: 1513 MS/MS deconvoluted peaklist


All data was obtained using proprietary software MassLynx (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.
Multivariate models were produced with AMX, beta-version software developed by Waters. It is not openly available. The file format is proprietary.


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