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/June 2019 Funding organisation: Biotechnology and Biological Sciences Research Council Grant no.: BB/R002975/1 2. DATASET ------------ Title: Speciation and adulteration analysis of milk by liquid AP-MALDI MS profiling. Description: AP-MALDI MS profiling coupled with multivariate analysis for speciation and the detection of food adulteration using a simple one-pot sample preparation of milk. Milk samples from cow, goat, sheep and camel were classified with 100% accuracy. With respect to milk adulteration, it was possible to detect goat milk adulterated with 5% cow milk with 92.45% sensitivity and 94.53% specificity. Goat milk adulterated with 10% cow milk was detected with 99.15% sensitivity and 99.10% specificity. Publication Year: 2020 Creator(s): Cristian Piras, and Rainer Cramer 3. TERMS OF USE ----------------- Licence: Copyright 2020 University of Reading. This dataset is licensed by the rights-holder under a Creative Commons Attribution 4.0 International Licence: https://creativecommons.org/licenses/by/4.0/. 4. CONTENTS ------------ File listing: Adulteration_AMXproject.zip Description: Adulteration Raw data and multivariate project Speciation_AMXproject.zip Description: Speciation 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. Alongside each multivariate model (AMX) it is provided a CSV file that allows the mapping of the samples on the chromatogram of each specific raw file. DriftScope (v.2.8; Waters) was used for the manual calibration (to remove ion mobility retention times) and for the separate visualization of singly and multiply charged ion species. 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 visualize the data. AMX model builder (ver. 1.0.1563.0; Waters) was used for the creation of multivariate models (.amx files). 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.