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High-Resolution Mass Spectrometry (HRMS)01:15

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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...
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NMR spectrometers consist of a strong magnet, a radiofrequency transmitter, and a detector attached to a computer console for recording spectra of samples containing NMR-active nuclei. In first-generation NMR instruments called continuous-wave spectrometers, the resonance frequencies of the nuclei are determined by frequency-sweep or field-sweep methods. The magnetic field strength is fixed and the rf signal is swept in the former, while the radiofrequency signal is fixed and the magnetic field...
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When magnetic nuclei in a sample achieve resonance and undergo relaxation, the signal detected in NMR is an approximately exponential free induction decay. Fourier transform of an exponential decay yields a Lorentzian peak in the frequency domain. Lorentzian peaks in an NMR spectrum are defined by their amplitude, full width at half maximum, and position, where the peak width is governed by the spin-spin relaxation time alone. In real experiments, however, the applied magnetic field is rendered...
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A conventional Raman spectrophotometer includes a laser source, a sample holding system, a wavelength selector, and a detector.
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2D NMR: Overview of Homonuclear Correlation Techniques01:16

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Homonuclear correlation spectroscopy (COSY) is a powerful technique used in Nuclear Magnetic Resonance (NMR) spectroscopy to study the correlations between nuclei of the same type within a molecule. It provides information about scalar couplings between adjacent nuclei, which helps determine connectivity and structural information. There are several COSY variants, each with its unique strengths and experimental parameters.
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FlashMRM: An Automated Platform for MRM Method Generation and Iterative Optimization Based on High-Resolution

Zecang You1, Ao Guo1, Changzhi Shi1

  • 1Shanghai Key Laboratory of Atmospheric Particle Pollution and Prevention (LAP3), National Observations and Research Station for Wetland Ecosystems of the Yangtze Estuary, Department of Environmental Science & Engineering, Fudan University, Shanghai 200433, China.

Analytical Chemistry
|April 22, 2026
PubMed
Summary
This summary is machine-generated.

FlashMRM automates method development for targeted exposomics analysis using liquid chromatography-triple quadrupole mass spectrometry (LC-TQMS). This platform enhances sensitivity and specificity for detecting exposure biomarkers without chemical standards.

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Area of Science:

  • Analytical Chemistry
  • Environmental Health Sciences
  • Biomarker Discovery

Background:

  • High-throughput targeted analysis in exposomics using LC-TQMS is hindered by reliance on chemical standards, manual parameter optimization, and matrix interferences.
  • Current methods for multiple reaction monitoring (MRM) require extensive labor and are limited by complex biological sample matrices.

Purpose of the Study:

  • To introduce FlashMRM, a web-based platform for automated generation and optimization of MRM parameters for LC-TQMS.
  • To leverage high-resolution mass spectrometry (HRMS) databases and biosample HRMS data for improved MRM method development.
  • To enhance sensitivity and specificity in targeted exposomics screening without the need for chemical standards.

Main Methods:

  • Developed pseudotranslation algorithms (mass unit normalization, retention time prediction, collision energy conversion) to create a TQMS database (TQDB) from HRMS data.
  • Integrated candidate analyte and interference databases (Pseudo TQDB and INTF TQDB) into FlashMRM.
  • Utilized a dual-weighted scoring model to balance sensitivity and specificity for MRM transition selection.

Main Results:

  • FlashMRM generated MRM transitions for 255 pesticides with comparable sensitivity and improved specificity (0.60 to 0.68) versus experimental methods.
  • In spiked urine samples, FlashMRM increased detectable transitions from 194 to 233 at 10 ng/L, enhancing trace-level detection.
  • Achieved high-confidence LC-TQMS detection for 55 of 99 targeted exposure biomarkers in human urine samples.

Conclusions:

  • FlashMRM enables sensitive and accurate large-scale targeted screening on LC-TQMS without standards or extensive preanalysis.
  • The platform integrates optimized scoring algorithms and databases for user-friendly, efficient MRM method development.
  • FlashMRM significantly improves the detection of exposure biomarkers in complex biological matrices, advancing exposomics research.