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High-Resolution Mass Spectrometry (HRMS)

High-Resolution Mass Spectrometry (HRMS)

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...

Mass Spectrum: Interpretation

Mass Spectrum: Interpretation

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...

Mass Analyzers: Overview

Mass Analyzers: Overview

The mass analyzer is a crucial component of the mass spectrometer. In the ionization chamber, the vaporized sample is bombarded with a high-energy electron beam to generate a radical cation and further fragment into neutral molecules, radicals, and cations. A series of negatively charged accelerator plates accelerate the cations into the mass analyzer. The mass analyzer separates ions according to their mass-to-charge (m/z) ratios and then directs them to the detector. The common types of mass...

2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)

2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)

Heteronuclear single-quantum correlation spectroscopy (HSQC) is a 2D NMR technique that reveals one-bond correlations between hydrogen and a heteronucleus. The HSQC experiment is similar to the heteronuclear correlation experiment (HETCOR) but is more sensitive. In the HSQC spectrum, the proton chemical shift is plotted on the horizontal F2 axis, while the 13C chemical shift is plotted on the vertical F1 axis. The corresponding proton and 13C spectra are also shown. The HSQC contour plot does...

Mass Spectrometers

Mass Spectrometers

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:

Mass Spectrometry: Complex Analysis

Mass Spectrometry: Complex Analysis

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...

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Related Experiment Video

Updated: May 27, 2025

Analyzing Large Protein Complexes by Structural Mass Spectrometry

Analyzing Large Protein Complexes by Structural Mass Spectrometry

Published on: June 19, 2010

HRMS-Viewer: Software for High Resolution Mass Spectrometry Formula Assignment and Data Visualization.

Junyang Chen¹, Chen He¹, Jianxun Wu¹

¹State Key Laboratory of Heavy Oil Processing, Petroleum Molecular Engineering Center (PMEC), China University of Petroleum, Beijing 102249, PR China.

Journal of the American Society for Mass Spectrometry

|February 19, 2025

Summary

This summary is machine-generated.

Accurate formula assignment for ultrahigh resolution mass spectrometry (URMS) data is challenging. HRMS-Viewer software streamlines this process for petroleum and natural organic matter analysis.

Keywords:

Data visualization Formula assignment High resolution mass spectrometry

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Published on: April 18, 2019

Area of Science:

Analytical Chemistry
Geochemistry
Organic Chemistry

Background:

Ultrahigh resolution mass spectrometry (URMS) generates vast datasets, posing challenges for accurate elemental formula assignment.
Complex mixtures, such as petroleum and natural organic matter (NOM), present unique difficulties due to diverse molecular compositions.
A universal method for mass calibration and formula assignment in URMS is currently lacking.

Purpose of the Study:

To develop a user-friendly software tool, HRMS-Viewer, for processing URMS data.
To facilitate efficient and accurate small molecule formula assignment for petroleum and NOM.
To provide visualization and manual control over critical data processing steps.

Main Methods:

Developed HRMS-Viewer, a Python-based software tool.
Implemented an experience-driven approach for small molecule formula assignment.
Integrated features for noise reduction, recalibration, peak identification, and data review.

Main Results:

HRMS-Viewer offers a streamlined workflow for URMS data analysis.
The software enables efficient and intuitive formula assignment for complex organic mixtures.
Real-time visualization and manual correction options enhance data accuracy.

Conclusions:

HRMS-Viewer provides a robust solution for URMS data processing challenges.
The tool aids researchers in accurately characterizing petroleum and NOM.
It enhances the reliability and efficiency of elemental formula assignment in mass spectrometry.