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Related Concept Videos

Raman Spectroscopy: Overview01:20

Raman Spectroscopy: Overview

640
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...
640
Raman Spectroscopy Instrumentation: Overview01:26

Raman Spectroscopy Instrumentation: Overview

546
A conventional Raman spectrophotometer includes a laser source, a sample holding system, a wavelength selector, and a detector.
The monochromatic laser source, typically using visible or near-infrared radiation, generates a highly focused beam of light. This light interacts with the molecules of the sample, scattering some of the light. Liquid and gaseous samples are usually tested in ordinary glass capillaries, while solids can be analyzed as powders packed in capillaries or as potassium...
546
2D NMR: Overview of Homonuclear Correlation Techniques01:16

2D NMR: Overview of Homonuclear Correlation Techniques

305
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.
COSY90 is the standard two-dimensional (2D) COSY experiment that...
305
2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)01:19

2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)

939
Heteronuclear single-quantum correlation spectroscopy (HSQC) is a 2D NMR technique that reveals one-bond correlations between hydrogen and a heteronucleus. The HSQC experiment is similar to the heteronuclear correlation experiment (HETCOR) but is more sensitive. In the HSQC spectrum, the proton chemical shift is plotted on the horizontal F2 axis, while the 13C chemical shift is plotted on the vertical F1 axis. The corresponding proton and 13C spectra are also shown. The HSQC contour plot does...
939
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...
1.6K
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.1K
Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
1.1K

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Updated: Sep 21, 2025

An Integrated Raman Spectroscopy and Mass Spectrometry Platform to Study Single-Cell Drug Uptake, Metabolism, and Effects
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Chemometrics for Raman Spectroscopy Harmonization.

Bastian Barton1, James Thomson2, Enrique Lozano Diz2

  • 128478Fraunhofer LBF, Darmstadt, Germany.

Applied Spectroscopy
|May 27, 2022
PubMed
Summary
This summary is machine-generated.

Multivariate data analysis (MVDA) is essential for complex Raman spectroscopy data. This review covers existing and new MVDA techniques, focusing on instrumentation, data calibration, and model transfer for improved accuracy and harmonization.

Keywords:
Modellingcalibrationdata fusiondata processingmachine learningmodel transfersignal processingstandardstatistical modelingvibrational spectroscopy

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Area of Science:

  • Chemistry
  • Spectroscopy
  • Data Science

Background:

  • Raman spectroscopy is versatile but generates complex data (1D, 2D, 3D) requiring advanced analysis.
  • Univariate methods suffice for simple spectra, but multivariate data analysis (MVDA) is crucial for complex datasets.
  • Existing standards for MVDA methods in Raman spectroscopy need continuous improvement through research and development.

Purpose of the Study:

  • To review existing and emerging MVDA techniques for Raman spectroscopic data.
  • To highlight the role of instrumentation and data calibration in MVDA.
  • To discuss data fusion and model transfer for enhanced discrimination, prediction, and harmonization.

Main Methods:

  • Review of current literature on MVDA techniques for Raman spectroscopy.
  • Exploration of data processing, calibration, and manipulation strategies.
  • Discussion of data fusion and model transfer principles and applications.

Main Results:

  • MVDA is a requirement for analyzing complex Raman data (maps, volumes).
  • Data fusion from multiple sources enhances chemometric model performance.
  • Spectra manipulation, calibration, and validation are critical for reliable models.
  • Model transfer and harmonization across instruments are essential for consistency.

Conclusions:

  • Continuous research and development are needed to improve MVDA methods for Raman spectroscopy.
  • Standardized protocols for data processing and model transfer are vital for harmonization.
  • An open-access database could facilitate ongoing harmonization of new Raman instruments.