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mineXpert 5.8.0

mineXpert User Manual

Visualization, analysis and mining of mass spectrometric data

Author: Filippo Rusconi
Publication Date: January 31, 2019 , Version: 5.8.0


To Marìa Cecilia

To all the admirable people acting in the Free Software Movement for a better and more ethical computing world

To all involved in the development of the K Desktop Environment (KDE)

To all the readers who helped me with this manual.

List of Figures
1 Addresses to report feedback to
2.1 General view of the graphical user interface
2.2 The total ion current (TIC) chromatogram window
2.3 Loading a single-spectrum data file or a mass spectrum from clipboard data
2.4 The mass spectrum window
2.5 The drift spectrum window
2.6 The color map window
2.9 The tool bar and its buttons
2.10 The plot filiation history widget
2.11 Unusable combination spectrum without binning
2.12 The m/z integration parameters window
2.13 Bruker microQTof acquisition of a protein mass data
2.14 Removing 0-intensity data points
2.15 Example of chained integrations
2.16 One example of chained integrations
2.17 Charge-based mass deconvolution (consecutive peaks)
2.18 Charge-based mass deconvolution (non-consecutive peaks)
2.19 Isotopic cluster-based mass deconvolution
2.20 Calculation of the resolving power
2.21 Calculation of the isotopic cluster of an analyte
2.22 Isotopic cluster calculation dialog window
2.23 Manual configuration of the chemical element isotopes
2.24 Typical manual configuration of the isotopic characteristics of the chemical elements
2.25 Results from the isotopic cluster calculation
2.26 Setting-up of the centroid mass peak shaping process
2.27 Spectrum created using the peak shaping feature
2.28 Recording the peak feature coordinates to the console
2.29 Setting-up of the recording of the data mining discoveries
2.30 Setting-up of the data export
3.1 Scripting console, scripting tab
3.2 Scripting console, history tab
3.3 Scripting console, checking object methods
3.4 Scripting console, JavaScript reference tab

Copyright 2009,...,2019 Filippo Rusconi

msXpertSuite - mass spectrometry software suite


This book is part of the msXpertSuite project.

The msXpertSuite project is the successor of the massXpert project. This project now includes various independent modules:

  • massXpert, program to model polymer chemistries and simulate mass spectrometric data;

  • mineXpert, program to visualize and mine mass spectral data (mass spectrum, drift spectrum, XIC chromatograms) starting from the TIC chromatogram.

This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with this program. If not, see http://www.gnu.org.

The flying frog picture is courtesy http://www.papuaweb.org. The specific license as of 20190104 is: Please acknowledge the use of Papuaweb resources in your publications. To do this include the complete item URL (for example "http://www.papuaweb.org/gb/ref/hinton-1974/63.html") or a general reference to "http://www.papuaweb.org" in your citation/bibliography. This will improve recognition of these resources by Google Scholar and similar search engines.

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