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Related Concept Videos

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...
Ultraviolet and Visible (UV–Vis) Spectroscopy: Overview01:02

Ultraviolet and Visible (UV–Vis) Spectroscopy: Overview

Ultraviolet–visible (UV–visible or UV–Vis) spectroscopy is an analytical technique that investigates the interaction between matter and UV–Vis light within the electromagnetic spectrum. This method is widely used for its versatility, simplicity, and relatively quick data acquisition, making it valuable for both qualitative and quantitative analysis. When UV–Vis radiation passes through a material,  molecules absorb light depending on the energy required for electronic transitions. As a result...
UV–Vis Spectroscopy of Conjugated Systems01:32

UV–Vis Spectroscopy of Conjugated Systems

Organic compounds with conjugated double bonds show strong absorption features in the UV–visible region of the electromagnetic spectrum attributed to π → π* electronic excitations. Generally, a UV–vis absorption spectrum is recorded as a plot of absorbance vs wavelength. The wavelength of maximum absorbance, which manifests as a peak in the absorption spectrum, is denoted as λmax.
One of the factors influencing λmax is the extent of conjugation in the...
UV–Vis Spectroscopy: Molecular Electronic Transitions01:16

UV–Vis Spectroscopy: Molecular Electronic Transitions

In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this process,...
Raman Spectroscopy: Overview01:20

Raman Spectroscopy: Overview

The underlying principle of Raman spectroscopy is based on the interaction between light and matter, specifically molecules' inelastic scattering of photons. When a monochromatic beam of light, typically from a laser source, interacts with a sample, most scattered light has the same frequency as the incident light. This is known as Rayleigh scattering.
However, a small fraction of the scattered light exhibits a frequency shift due to the exchange of energy between the incident photons and the...
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...

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Related Experiment Video

Updated: Jun 7, 2026

Multimodal Nonlinear Hyperspectral Chemical Imaging Using Line-Scanning Vibrational Sum-Frequency Generation Microscopy
08:49

Multimodal Nonlinear Hyperspectral Chemical Imaging Using Line-Scanning Vibrational Sum-Frequency Generation Microscopy

Published on: December 1, 2023

End-to-end multimodal structure elucidation from raw spectra combining contrastive learning and evolutionary

Adrian Mirza1,2, Luc Patiny3, Kevin Maik Jablonka4,5,6,7

  • 1Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Berlin, Germany. mail@adrianmirza.com.

Nature Communications
|June 5, 2026
PubMed
Summary

SECS automates molecular structure elucidation from spectroscopic data using machine learning. This framework combines multiple data types, matching expert chemist performance and identifying errors in existing literature.

Related Experiment Videos

Last Updated: Jun 7, 2026

Multimodal Nonlinear Hyperspectral Chemical Imaging Using Line-Scanning Vibrational Sum-Frequency Generation Microscopy
08:49

Multimodal Nonlinear Hyperspectral Chemical Imaging Using Line-Scanning Vibrational Sum-Frequency Generation Microscopy

Published on: December 1, 2023

Area of Science:

  • Chemistry
  • Computational Chemistry
  • Machine Learning

Background:

  • Molecular structure elucidation from spectroscopic data is a complex challenge.
  • Current methods require expert knowledge, manual interpretation, and are limited to single data types.
  • Existing computational tools lack confidence estimates and context for practical use.

Purpose of the Study:

  • To develop an automated framework for molecular structure elucidation.
  • To integrate multimodal spectroscopic data for improved accuracy and reliability.
  • To provide confidence scores and database context for practical applications.

Main Methods:

  • Developed SECS, a framework combining contrastive learning and evolutionary algorithms.
  • Aligned embeddings across Nuclear Magnetic Resonance (NMR), infrared (IR), and mass spectrometry (MS) data.
  • Integrated database context and calibrated confidence scores.

Main Results:

  • SECS automates structure elucidation directly from raw, multimodal spectroscopic data.
  • The system demonstrated performance comparable to expert chemists in head-to-head comparisons.
  • SECS successfully identified incorrect structure assignments in published literature and adapted to new chemical domains.

Conclusions:

  • SECS offers a novel approach to automate molecular structure elucidation.
  • The framework overcomes limitations of existing computational methods by integrating multimodal data.
  • This work advances chemical discovery by solving analytical bottlenecks.