Optimized chemical coverage and data quality for non-targeted screening applications using liquid
Ann M Knolhoff1, Caitlin N Kneapler1, Timothy R Croley1
1U.S. Food and Drug Administration, Center for Food Safety and Applied Nutrition, 5001 Campus Drive, College Park, MD, 20740, USA.
Analytica Chimica Acta
|April 28, 2019
Summary
Optimizing non-targeted small molecule screening using Orbitrap high-resolution mass spectrometry is crucial for applications like metabolomics and food safety. This study identified best practices for sample preparation and data acquisition to improve compound detection.
Area of Science:
- Analytical Chemistry
- Mass Spectrometry
- Biochemistry
Background:
- Non-targeted small molecule screening is vital for identifying unknown compounds in complex samples.
- Standardized methods are needed for metabolomic, environmental, forensic, and food safety applications.
- Current workflows require optimization for robust and routine analysis.
Purpose of the Study:
- To optimize key parameters in a non-targeted high-resolution mass spectrometry workflow.
- To establish best practices for sample preparation, data collection, and data analysis.
- To enhance the detection and extraction of diverse small molecules.
Main Methods:
- Utilized Orbitrap high-resolution mass spectrometry coupled with liquid chromatography.
- Investigated sample extraction protocols, liquid chromatography gradient lengths, and mass spectrometry settings (resolving power, ionization modes).
- Analyzed complex food matrices including infant rice cereal, orange juice, and yogurt.
Main Results:
- Optimal conditions include generic extraction with acetonitrile, water, and formic acid.
- A 25-minute liquid chromatography gradient and dual positive/negative ion modes were found effective.
- Employing 70k resolving power on the Orbitrap instrument improved compound detection.
Conclusions:
- The study provides optimized conditions for non-targeted small molecule analysis.
- These findings contribute to standardizing workflows for metabolomics and food safety.
- Understanding tradeoffs allows for tailored method selection based on specific application needs.
Keywords:
Data qualityLC/HR-MSLiquid chromatography/high-resolution mass spectrometryNon-targeted screeningPolarity switchingQCQuEChERSQuality controlQuick, Easy, Cheap, Effective, Rugged, and SafeResolving powerSample preparationMore Related Videos
07:25Quantitative Metabolomics of Saccharomyces Cerevisiae Using Liquid Chromatography Coupled with Tandem Mass Spectrometry
Published on: January 5, 2021
5.0K
08:56Quantitative Analysis of the Cellular Lipidome of Saccharomyces Cerevisiae Using Liquid Chromatography Coupled with Tandem Mass Spectrometry
Published on: March 8, 2020
7.8K
Related Concept Videos
01:21Chemical Ionization (CI) Mass Spectrometry
1.5K
The molecular ion peak of a molecule in the mass spectrum provides vital information for molecular identification. However, conventional electron impact ionization can lead to the rapid dissociation of some molecular ions before they reach the detector. A milder ionization method is required to increase the lifetime of such ionized analyte molecules. Chemical ionization (CI) is a gas-phase protonation reaction useful for mass-analyzing analyte molecules that are easily protonated to yield the...
1.5K
01:15High-Resolution Mass Spectrometry (HRMS)
2.4K
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...
2.4K
01:14Gas Chromatography–Mass Spectrometry (GC–MS)
6.6K
Gas chromatography–mass spectrometry (GC–MS) is the combination of analytical techniques of gas chromatography and mass spectrometry in a single instrument for analyzing a mixture of compounds. The gas chromatograph separates the compounds in the mixture, and the mass spectrometer analyzes each compound separately to determine the molecular masses and molecular structures.
A gas chromatograph consists of a long, narrow capillary column with a polysiloxane coating on the inner wall....
A gas chromatograph consists of a long, narrow capillary column with a polysiloxane coating on the inner wall....
6.6K
01:11High-Performance Liquid Chromatography: Introduction
3.4K
High-performance liquid chromatography(HPLC), formerly referred to as High-pressure liquid chromatography, is a powerful technique used to separate, identify, and quantify components in complex mixtures. The term "high pressure" refers to using high pressure to push the liquid mobile phase through the tightly packed columns.
In HPLC, two phases play a critical role in the separation process:
In HPLC, two phases play a critical role in the separation process:
3.4K
00:57High-Performance Liquid Chromatography: Instrumentation
2.9K
High-performance liquid chromatography, or HPLC, is an analytical technique that separates liquid samples under high pressures. An HPLC instrument consists of glass bottles for storing solvents called mobile phase reservoirs. HPLC-grade solvents are used to maintain high purity, and the dissolved gases are removed using a degasser, such as a vacuum pumping system or sparging with helium. The solvents are then pumped into the analytical column using a screw-driven syringe or reciprocating pumps.
2.9K
01:21Tandem Mass Spectrometry
2.4K
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...
2.4K