MALDI MS spectra of Escherichia coli and Shigella flexneri protein and lipid extracts

MALDI mass spectra of Escherichia coli WDCM 00090 ATCC® 11775™ and Shigella flexneri ATCC® 12022™ protein and lipid extracts and also classification resultsThis readme file was generated on 2023-07-27 by Adrian ArendowskiGENERAL INFORMATIONTitle of Dataset: MALDI MS spectra of Escherichia coli and Shigella flexneri protein and lipid extractsAuthor/Principal Investigator InformationName: Adrian ArendowskiORCID: 0000-0002-8496-6800Institution: Centre for Modern Interdisciplinary Technologies, Nicolaus Copernicus UniversityAddress: Wileńska 4 Str, Toruń, 87-100, PolandEmail: [e-mail] of data collection: from 2023-07-03 to 2023-07-27Geographic location of data collection: PolandKeywords: Escherichia coli; identification; MALDI; mass spectrometry; microorganisms; Shigella flexneri; proteins; lipidsLanguage information: EnglishInformation about funding sources that supported the collection of the data: National Science Center Poland, grant MINIATURA 6; 2022/06/X/NZ6/00226SHARING/ACCESS INFORMATIONLicenses/restrictions placed on the data: CC BY-SADATA & FILE OVERVIEWFile List:1. Lipid profile MALDI MS Bruker files.zip (Folder contains MALDI MS spectral files of lipid extracts from Escherichia coli ATCC® 11775™ and Shigella flexneri ATCC® 12022™ generated by Bruker ultrafleXtreme MALDI mass spectrometer readable in Bruker FlexAnalysis software)2. Lipid profile MALDI MS peak lists.zip (Folder contains files with a list of signals from spectra of lipid extracts from Escherichia coli ATCC® 11775™ and Shigella flexneri ATCC® 12022™ in .csv format)3. Lipid profile MspExport.zip (Folder contains the batch files of the Escherichia coli ATCC® 11775™ and Shigella flexneri ATCC® 12022™ lipid profile reference spectra for the Bruker Biotyper database)4. Lipid profile Bruker MALDI Biotyper Classification Results.pdf (File contains information about the classification of Escherichia coli ATCC® 11775™ and Shigella flexneri ATCC® 12022™ based on lipid profiles generated in the Bruker Biotyper database)5. Protein profile MALDI MS Bruker files.zip (Folder contains MALDI MS spectral files of protein extracts from Escherichia coli ATCC® 11775™ and Shigella flexneri ATCC® 12022™ generated by Bruker microflex LT MALDI mass spectrometer readable in Bruker FlexAnalysis software)6. Protein profile Bruker MALDI Biotyper Classification Results.pdf (File contains information about the classification of Escherichia coli ATCC® 11775™ and Shigella flexneri ATCC® 12022™ based on protein profiles generated in the Bruker Biotyper database)METHODOLOGICAL INFORMATIONDescription of methods used for collection/generation of data: Lipid extracts from Escherichia coli ATCC® 11775™ and Shigella flexneri ATCC® 12022™ bacteria were prepared according to protocol described by Bligh & Dyer (https://doi.org/10.1139/o59-099). Protein extracts from Escherichia coli ATCC® 11775™ and Shigella flexneri ATCC® 12022™ bacteria were prepared according to on-target extraction method (https://doi.org/10.1002/jms.4696).Methods for processing the data: MALDI MS spectra of lipid extracts were obtained using a matrix-assisted laser desorption/ionization time-of-flight mass spectrometer Bruker ultrafleXtreme in positive-ion mode with reflector in range m/z 200-2000. MALDI MS spectra of protein extracts were obtained using a matrix-assisted laser desorption/ionization time-of-flight mass spectrometer Bruker microflex LT. The classifications was carried out using the Bruker Biotyper MBT Compass Library Revision H (Bruker Daltonik, Bremen, Germany).Instrument- or software-specific information needed to interpret the data: Files in the "Lipid profile MALDI MS Bruker files.zip" and "Protein profile MALDI MS Bruker files.zip" folders can be opened with Bruker flexAnalysis 3.3 or later.Standards and calibration information: Mass calibration was performed using external standard (cesium iodide, CsI) with a quadratic calibration strategy.