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相关概念视频

Tandem Mass Spectrometry01:21

Tandem Mass Spectrometry

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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...
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Peptide Identification Using Tandem Mass Spectrometry01:33

Peptide Identification Using Tandem Mass Spectrometry

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Tandem mass spectrometry, also known as MS/MS or MS2, is an analytical technique that employs two mass analyzers. Essentially it is a series of mass spectrometers that helps isolate a particular biomolecule and then helps study its chemical properties.
This technique helps gather information regarding the protein from which the peptide was obtained and to study the peptides’ amino acid sequence. Identifying peptides from a complex mixture is an important component of the growing field of...
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Mass Spectrometry: Complex Analysis01:21

Mass Spectrometry: Complex Analysis

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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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MALDI-TOF Mass Spectrometry01:19

MALDI-TOF Mass Spectrometry

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Mass spectrometry is a powerful characterization technique that can identify and separate a wide variety of compounds ranging from chemical to biological entities, based on their mass-to-charge ratio (m/z). The instruments that allow this detection, known as mass spectrometers, have three components: an ion source, a mass analyzer, and a detector. These spectrometers differ based on the nature of their ion source and analyzers.Matrix-assisted laser desorption ionization (MALDI) is a commonly...
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Mass Spectrometry: Overview01:19

Mass Spectrometry: Overview

8.1K
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 electron 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 behind a...
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High-Resolution Mass Spectrometry (HRMS)01:15

High-Resolution Mass Spectrometry (HRMS)

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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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相关实验视频

Updated: Jan 10, 2026

Large Scale Non-targeted Metabolomic Profiling of Serum by Ultra Performance Liquid Chromatography-Mass Spectrometry UPLC-MS
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模拟小分子的双重质谱,使用通用大型语言模型.

Tuan Nguyen1, Dinesh Barupal1

  • 1Integrated Data Science Laboratory for Metabolomics and Exposomics, Department of Environmental Medicine, Icahn School of Medicine at Mount Sinai, New York, NY, 10029, USA.

bioRxiv : the preprint server for biology
|November 26, 2025
PubMed
概括

谷歌Gemini模拟了血液暴露基因组数据库化合物的质谱. 这种通用大型语言模型 (LLM) 方法绕过了特定的培训,加速了代谢学和暴露学中的化合物识别.

科学领域:

  • 计算化学是一种计算化学.
  • 分析化学是一种分析化学.
  • 生物信息学是一种生物信息学.

背景情况:

  • 质谱学对于识别生物样本中的化合物至关重要.
  • 现有的光谱库生成方法往往需要广泛的特定领域培训.
  • 血液暴露基因数据库包含有价值的化合物信息.

研究的目的:

  • 为了展示Google Gemini大语言模型 (LLM) 模拟联质谱的实际应用.
  • 评估使用通用LLM用于光谱模拟而没有领域特定培训的可行性.
  • 探索LLMs在扩大用于代谢学和暴露学的in-silico光谱库中的潜力.

主要方法:

  • 利用谷歌双子LLM模拟了血液暴露基数据库中存在的化合物的双重质谱.
  • 评估了模型在生成化学相关的碎片化模式方面的表现.
  • 没有使用任何特定领域的化学碎片化模型培训.

主要成果:

  • 谷歌Gemini LLM成功模拟了来自血液显子体数据库的化合物的双重质谱.
  • 结果表明,化学碎片化知识隐含地被编码在双子座模型中.
  • 这种方法证明了通用LLM对于这个任务的能力.

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Analyzing Large Protein Complexes by Structural Mass Spectrometry
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相关实验视频

Last Updated: Jan 10, 2026

Large Scale Non-targeted Metabolomic Profiling of Serum by Ultra Performance Liquid Chromatography-Mass Spectrometry UPLC-MS
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Large Scale Non-targeted Metabolomic Profiling of Serum by Ultra Performance Liquid Chromatography-Mass Spectrometry UPLC-MS

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Analyzing Large Protein Complexes by Structural Mass Spectrometry

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Using a Cyclic Ion Mobility Spectrometer for Tandem Ion Mobility Experiments
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Using a Cyclic Ion Mobility Spectrometer for Tandem Ion Mobility Experiments

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结论:

  • 像Google Gemini这样的通用LLM为模拟质谱提供了一种实用且易于使用的方法.
  • 这种方法可以显著扩展in-silico光谱库.
  • 在基于质谱的代谢学和暴露学研究中,LLM有可能加速化合物注释.