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Related Concept Videos

Mass Spectrometry: Overview01:19

Mass Spectrometry: Overview

5.3K
Mass spectrometry is an analytical technique used to determine the molecular mass and molecular formula of a compound. The basic principle of mass spectrometry is to generate ions from the analyte molecule and measure these ion abundances against their molecular mass.  One common type of ionization, known as electrospray ionization or EI, bombards the analyte molecules in the gas phase with high-energy electron beams. The electron beams displace an electron from the molecule and leave...
5.3K
Mass Spectrometry: Complex Analysis01:21

Mass Spectrometry: Complex Analysis

818
Mass spectrometry is an important technique for the identification of pure compounds. However, it has some limitations for the analysis of complex mixtures, often due to excessive fragmentation making the spectrum too complicated to decipher. Mass spectrometry can be combined with suitable separation methods in sequence, forming hyphenated methods, which are useful in the analysis of complex mixtures.
GC–MS is a powerful hyphenated method commonly used in forensics and environmental...
818
Mass Spectrometers01:16

Mass Spectrometers

5.6K
This lesson details the instrumentation of a mass spectrometer—a physical instrument to perform mass spectrometry on analyte molecules and record the characteristic mass spectra. This is achieved via three chief functions:
5.6K
Mass Spectrometry: Molecular Fragmentation Overview01:20

Mass Spectrometry: Molecular Fragmentation Overview

3.2K
The ionization of a molecule into a molecular ion inside the mass spectrometer causes instability in the molecule's structure due to the loss of an electron. This eventually leads to the fragmentation or breaking of some bonds in the molecule. The fragmentation occurs predominantly at specific bonds to yield relatively stable fragments.
One type of fragmentation pattern is the cleavage of a single bond in the molecular ion. The cleavage leads to a radical and a cation. The cleavage can...
3.2K
Mass Spectrum: Interpretation01:24

Mass Spectrum: Interpretation

1.3K
An unknown compound can be established by identifying the molecular ion peak in the mass spectrum. The molecular ion peak is often weak or absent due to the predominance of fragmentation in high-energy electron beams. In such cases, a low-energy electron beam can be used to scan the spectrum to enhance the intensity of the molecular ion peak. Additionally, chemical ionization, field ionization, and desorption ionization spectra are used to obtain a relatively intense molecular ion peak.
To...
1.3K
High-Resolution Mass Spectrometry (HRMS)01:15

High-Resolution Mass Spectrometry (HRMS)

1.4K
The resolution of a mass spectrometer depends on the efficiency of separating ions with different ion masses. The mass of an atom is approximated to the sum of the masses of protons and neutrons inside, considering the masses of protons and neutrons as equal. However, the masses of the proton (1.6726 × 10−24 g) and neutron (1.6749 × 10−24 g) are not truly equal. There is a minor error in the expression of atomic masses relative to the simplest atom of hydrogen. For...
1.4K

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Updated: Jul 15, 2025

Mass Spectrometry-Based Proteomics Analyses Using the OpenProt Database to Unveil Novel Proteins Translated from Non-Canonical Open Reading Frames
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Mass-Suite: a novel open-source python package for high-resolution mass spectrometry data analysis.

Ximin Hu1,2, Derek Mar3, Nozomi Suzuki3

  • 1Center for Urban Waters, University of Washington Tacoma, Tacoma, WA, 98421, USA.

Journal of Cheminformatics
|September 23, 2023
PubMed
Summary
This summary is machine-generated.

Mass-Suite (MSS) is a new open-source software for analyzing high-resolution mass spectrometry data in environmental applications. It uses machine learning for accurate water quality assessment and environmental forensics.

Keywords:
Mass spectrometryNon-targeted analysisPythonSource apportionmentSource trackingUnsupervised machine learning

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Area of Science:

  • Environmental Science
  • Analytical Chemistry
  • Computational Science

Background:

  • High-resolution mass spectrometry (HRMS) generates complex data for environmental monitoring.
  • Existing open-source tools have limitations in advanced data analysis for HRMS.
  • Accurate water quality assessment and environmental forensics require robust analytical software.

Purpose of the Study:

  • To introduce Mass-Suite (MSS), an open-source Python package for HRMS non-targeted analysis (NTA).
  • To provide advanced data mining and predictive modeling capabilities for environmental applications.
  • To enhance the accuracy and efficiency of HRMS data processing and analysis.

Main Methods:

  • Development of a Python-based software package (MSS).
  • Implementation of machine learning algorithms for feature extraction, clustering, and predictive modeling.
  • Validation of MSS reliability using mixed chemical standards and comparison with existing software.

Main Results:

  • MSS achieves 99.5% feature extraction accuracy.
  • Demonstrated ~52% overlap of extracted features compared to other open-source tools.
  • Provided example user cases illustrating MSS functionalities for laboratory data evaluation.

Conclusions:

  • MSS offers expanded HRMS data analysis workflows for water quality and environmental forensics.
  • The software integrates readily with existing capabilities and promotes collaborative development.
  • MSS enhances accuracy and efficiency through machine learning integration.