U.S. Department of Energy

Pacific Northwest National Laboratory

PNNL PreProcessor

Ion mobility mass spectrometry is an emerging method of molecular characterization (reference publications here). We present here a software tool for applying multidimensional smoothing and filtering of raw data from ion mobility-mass spectrometry analyses. Functionality to repair saturated peaks coming soon.

Description: 

In close collaboration with Agilent Technologies, we have developed this easy-to-use tool which directly reads Agilent MassHunter (.d) data files and generates new .d data files with enhanced raw signal quality.

PNNL PreProcessor GUI

Software features:

  • Single-click batch processing of multiple .d data files.
  • Ion mobility MS with/without any separation: LC-IM-MS, solid phase extraction IM-MS and direct infusion IM-MS.
  • All-Ions data (DIA).

Increase significantly the number of features consistently detected across your multiple runs while reducing the file size and time for downstream processing.

Smoothing example

Smoothing removes artifacts in jagged peaks, common in low abundance ions. Real signals are enhanced, and variations in abundance and CCS values are reduced.

Contacts:

If you use PNNL PreProcessor, please cite: Bilbao et al. coming soon…

Downloads: 
AttachmentSize
PDF icon User Guide1.23 MB
Package icon Software434.85 KB

Acknowledgment

All publications that utilize this software should provide appropriate acknowledgement to PNNL and the OMICS.PNL.GOV website. However, if the software is extended or modified, then any subsequent publications should include a more extensive statement, as shown in the Readme file for the given application or on the website that more fully describes the application.

 

Disclaimer

These programs are primarily designed to run on Windows machines. Please use them at your own risk. This material was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor the United States Department of Energy, nor Battelle, nor any of their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness or any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights.

Portions of this research were supported by the NIH National Center for Research Resources (Grant RR018522), the W.R. Wiley Environmental Molecular Science Laboratory (a national scientific user facility sponsored by the U.S. Department of Energy's Office of Biological and Environmental Research and located at PNNL), and the National Institute of Allergy and Infectious Diseases (NIH/DHHS through interagency agreement Y1-AI-4894-01). PNNL is operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC05-76RL0 1830.

We would like your feedback about the usefulness of the tools and information provided by the Resource. Your suggestions on how to increase their value to you will be appreciated. Please e-mail any comments to proteomics@pnl.gov

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