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: MALDI MS-based analysis of Puccinia komarovii var. glanduliferae-infected Impatiens glandulifera leaves
Dates: January 2018 - June 2020
Funding organisation: Biotechnology and Biological Sciences Research Council
Grant no.: BBSRC BB-R002975-1

2. DATASET
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Title: Dataset to support the liquid AP-MALDI MS profiling for MALDI MS-based analysis of Puccinia komarovii var. glanduliferae-infected Impatiens glandulifera leaves.
Description:  The dataset supports the article by Reeve et al. 2020, 'MALDI MS-based analysis of Puccinia komarovii var. glanduliferae-infected Impatiens glandulifera leaves'. The dataset contains mass spectrometry data, multivariate models and validation reports.

Publication Year: 

Creator(s): Cristian Piras2, Rainer Cramer2


3. TERMS OF USE
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Licence: 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:

Dataset_I_glandulifera Description: Raw data and multivariate project



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. Validation reports are provided as .pdf files.

5. METHOD and PROCESSING
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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.