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Related Concept Videos

Mass Spectrometry: Complex Analysis01:21

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...
Tandem Mass Spectrometry01:21

Tandem Mass Spectrometry

Tandem mass spectrometry is a technique that uses multiple mass analyzers in series to obtain a higher selectivity and reduce chemical noise during analyte detection. Instruments with multiple analyzers separated by an interaction cell enable secondary fragmentation and selected study of the fragment ions.Secondary fragmentations occur in the interaction cell and can be induced by various factors. Fragmentation induced by collision with inert gases, such as N2, Ar, He, etc., is called...
Mass Analyzers: Overview01:13

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...

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Retention time alignment of LC/MS data by a divide-and-conquer algorithm.

Zhongqi Zhang1

  • 1Process and Product Development, Amgen Inc, One Amgen Center Drive, Thousand Oaks, CA 91320, USA. zzhang@amgen.com

Journal of the American Society for Mass Spectrometry
|February 3, 2012
PubMed
Summary
This summary is machine-generated.

This study introduces an automated algorithm for aligning liquid chromatography-mass spectrometry (LC/MS) data. The novel method accurately compares complex mixtures by iteratively aligning retention times, improving quantitative analysis across samples.

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Area of Science:

  • Analytical Chemistry
  • Biochemistry
  • Computational Biology

Background:

  • Liquid chromatography-mass spectrometry (LC/MS) is crucial for analyzing complex biological mixtures.
  • Quantitative comparison of components across multiple LC/MS samples requires accurate alignment of detected features.
  • Existing alignment methods can be complex and time-consuming.

Purpose of the Study:

  • To develop a simple, automated, and robust algorithm for pairwise retention time alignment in LC/MS data.
  • To enable accurate quantitative comparison of ion features across multiple samples.
  • To improve the efficiency and reliability of LC/MS data analysis.

Main Methods:

  • A divide-and-conquer, iterative pairwise retention time alignment algorithm was developed.
  • The algorithm applies a constant shift and recursively divides chromatograms for alignment.
  • Ion features are aligned, and peak areas are calculated after alignment and gap-filling.

Main Results:

  • The algorithm successfully aligned 6507 feature pairs with an error rate of 0.2% in six LC/MS examples.
  • Retention time shifts up to five peak widths were accurately handled.
  • The alignment method demonstrated speed, robustness, and full automation.

Conclusions:

  • The developed algorithm provides a fast, robust, and fully automatic solution for LC/MS data alignment.
  • This method significantly improves the accuracy of quantitative comparisons between samples.
  • The approach is superior to existing algorithms for LC/MS feature alignment.