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Related Concept Videos

Raman Spectroscopy: Overview01:20

Raman Spectroscopy: Overview

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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...
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Raman Spectroscopy Instrumentation: Overview01:26

Raman Spectroscopy Instrumentation: Overview

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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...
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IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

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A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to...
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IR Spectroscopy: Molecular Vibration Overview01:24

IR Spectroscopy: Molecular Vibration Overview

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When Infrared (IR) radiation passes through a covalently bonded molecule, the bonds transition from lower to higher vibrational levels. The fundamental vibrational motions that result in infrared absorption can be classified as stretching or bending vibrations.
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...
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Calibration Curves: Linear Least Squares01:20

Calibration Curves: Linear Least Squares

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A calibration curve is a plot of the instrument's response against a series of known concentrations of a substance. This curve is used to set the instrument response levels, using the substance and its concentrations as standards. Alternatively, or additionally, an equation is fitted to the calibration curve plot and subsequently used to calculate the unknown concentrations of other samples reliably.
For data that follow a straight line, the standard method for fitting is the linear...
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Molecular Spectroscopy: Absorption and Emission01:14

Molecular Spectroscopy: Absorption and Emission

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Molecules possess discrete energy levels called quantum states. Unlike atoms, which have simpler energy levels, molecules possess additional rotational and vibrational energy levels.  Each energy level is separated by an energy gap, with the gaps between adjacent electronic, vibrational, and rotational levels varying significantly. The three types of energy levels in a diatomic molecule are shown in Figure 1.
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Updated: Sep 16, 2025

Ultrafast Time-resolved Near-IR Stimulated Raman Measurements of Functional π-conjugate Systems
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Synthetic spectral libraries for Raman model calibration.

Louis V Hellequin1,2, Vicent J Borràs1, Patrick Romann3

  • 1University of Applied Sciences Northwestern Switzerland FHNW, Muttenz, Switzerland.

Analytical and Bioanalytical Chemistry
|July 8, 2025
PubMed
Summary
This summary is machine-generated.

This study introduces in silico spiking to create synthetic spectral libraries for Raman spectroscopy. This novel method significantly reduces the time and cost of building predictive models for bioprocesses.

Keywords:
IR spectroscopy/Raman spectroscopyModelingProcess analytical technologySynthetic data

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Area of Science:

  • Analytical Chemistry
  • Spectroscopy
  • Biotechnology

Background:

  • Raman spectroscopy is valuable for Process Analytical Technology (PAT) in bioprocessing.
  • Model building for Raman spectroscopy is currently time-consuming and expensive.

Purpose of the Study:

  • To explore the use of in silico spiking for creating synthetic spectral libraries (SSL).
  • To reduce the cost and time associated with Raman spectroscopic model building.

Main Methods:

  • Developed a fast calibration workflow using physical pure compounds spiked in water.
  • Utilized in silico spiking of pure spectral fingerprints of various analytes.
  • Created an SSL by fusing mammalian cell culture spectra, matrix variability, and pure component spectra.

Main Results:

  • In silico spiking generated spectral data comparable to physical spiking.
  • The SSL approach effectively reduced model building costs and time.
  • Generated an extensive library of information-rich spectra.

Conclusions:

  • In silico spiking is a viable and efficient method for enhancing Raman calibration.
  • This approach provides a robust foundation for regression algorithms in bioprocess monitoring.
  • The synthetic spectral library method significantly improves Raman spectroscopy model development.