
*** Nonulosonic acid screening study dataset ***
Authors: Hugo B. Kleikamp, Martin Pabst
Department of Biotechnology, TNW, Delft University of Technology

Corresponding author: M.Pabst
Contact Information: m.pabst@tudelft.nl
Delft University of Technology - Faculty of Applied Science
Van der Maasweg 9
2629 HZ Delft
The Netherlands

***General Introduction***
This dataset contains high-resolution mass spectrometric mzxml raw data from a screening study on a large number of control samples 
and environmental microbes. 

***Purpose of the test campaign***
The aim was to investigate the natural chemical diversity of nonulosonic acids, with focus on environmental, non-pathogenic microbes.

***Test equipment***
An reverse phase C18 was mounted to an Acquity M-Class UPLC (Waters) using 97% H2O plus 3% acetonitrile as solvent A and 97% 
acetonitrile plus 3% H2O as solvent B (both 0.1% formic acid). A gradient from 12% B to 25% B was maintained at a flow-rate of 9 L/min over 20 minutes, 
followed by a washing-step.  Continuous fragmentation of very small mass segments was performed using a QE plus bench top Orbitrap mass spectrometer, 
operated in ES+ mode, in 2.5 Da steps from 380520 Da. Fragmentation was performed at a NCE of 28. Alternating MS1 and MS2 scans at a loop count of 51 
and a resolution of 70K for MS1, and 17K for MS2, were acquired in centroid mode. Samples were injected in duplicates.

***Description of the data in this data set***
For detailed sample description see *INDEX* text file.