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Related Concept Videos

Spectrophotometry: Introduction01:16

Spectrophotometry: Introduction

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Spectrophotometry is the quantitative measurement of the absorption, reflection, diffraction, or transmission of electromagnetic radiation through a material as a function of the intensity and wavelength of the radiation. A spectrophotometer is a device used to measure the change in the radiation intensity caused by its interaction with the material.
The essential components of a spectrophotometer include a source of electromagnetic radiation, a slot for placing a material to be analyzed, and a...
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IR Spectrometers01:25

IR Spectrometers

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There are two main infrared (IR) spectrophotometers: dispersive IR spectrometers and Fourier transform infrared (FTIR) spectrometers. In a dispersive IR spectrometer, a beam of infrared radiation produced by a hot wire is divided into two parallel equal-intensity beams using mirrors. One beam passes through the sample, while another is a reference beam. The beams then move through the monochromator, which separates the radiations into a continuous spectrum of different frequencies. The...
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Inductively Coupled Plasma Atomic Emission Spectroscopy: Instrumentation01:26

Inductively Coupled Plasma Atomic Emission Spectroscopy: Instrumentation

208
Inductively coupled plasma (ICP) is the common plasma source used in atomic emission spectroscopy (AES), a technique that detects and analyzes various elements in a sample. This method is often called inductively coupled plasma atomic emission spectroscopy (ICP-AES).
There are three main types of inductively coupled plasma atomic emission spectroscopy  (ICP-AES) instruments: sequential, simultaneous multichannel, and Fourier transform instruments, with the latter being less commonly used....
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Mass Spectrum: Interpretation01:24

Mass Spectrum: Interpretation

1.2K
An unknown compound can be established by identifying the molecular ion peak in the mass spectrum. The molecular ion peak is often weak or absent due to the predominance of fragmentation in high-energy electron beams. In such cases, a low-energy electron beam can be used to scan the spectrum to enhance the intensity of the molecular ion peak. Additionally, chemical ionization, field ionization, and desorption ionization spectra are used to obtain a relatively intense molecular ion peak.
To...
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UV–Vis Spectrum01:30

UV–Vis Spectrum

1.1K
When light passes through a substance, a portion of the light is absorbed while the remaining light is reflected or transmitted. If the molecule absorbs light between the wavelengths of 180–400 nm range, the UV spectrum is obtained, and if it absorbs light in the 400–780 nm wavelength range, the visible spectrum is obtained.     
The UV–Vis spectrum of a molecule is the plot of its absorbance versus wavelength. The plot is drawn by taking molar...
1.1K
IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations01:08

IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations

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Identical bonds within a polyatomic group can stretch symmetrically (in-phase) or asymmetrically (out-of-phase). Similar to hydrogen bonding, these vibrations also influence the shape of the IR peak. Generally, asymmetric stretching frequencies are higher than symmetric stretching frequencies. For example, primary amines exhibit two distinct IR peaks between 3300–3500 cm−1 corresponding to the symmetric and asymmetric N-H stretching, while secondary amines exhibit a single...
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Updated: Jun 24, 2025

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Introducing SpectraFit: An Open-Source Tool for Interactive Spectral Analysis.

Anselm W Hahn1, Joseph Zsombor-Pindera2,3, Pierre Kennepohl2

  • 1Max Planck Institute for Chemical Energy Conversion, Stiftstraße 34-36, Mülheim an der Ruhr 45470, Germany.

ACS Omega
|June 10, 2024
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Summary
This summary is machine-generated.

SpectraFit is a new open-source tool for chemical spectral analysis, simplifying peak fitting using distribution and linear functions. Its integrated file-locking system enhances data accuracy and reproducibility for spectroscopy research.

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Area of Science:

  • Chemistry
  • Spectroscopy
  • Computational Chemistry

Background:

  • Peak fitting is essential for quantitative analysis of chemical composition and electronic structure from spectra.
  • Current methods can be inefficient, hindering reproducibility and data sharing.

Purpose of the Study:

  • To introduce SpectraFit, an open-source software tool designed to streamline spectral peak fitting.
  • To enhance data accuracy, transparency, and reproducibility through an integrated output file-locking system.

Main Methods:

  • Developed SpectraFit as a command-line interface (CLI) and Jupyter Notebook tool for Linux, Windows, and MacOS.
  • Implemented an output file-locking system to consolidate input data, results, and fitting models.
  • Demonstrated application using X-ray absorption spectra (XAS) of iron-sulfur dimers, fitting multiple datasets simultaneously.

Main Results:

  • SpectraFit offers a user-friendly interface for efficient spectral data fitting.
  • The file-locking system ensures data integrity and promotes transparency.
  • The tool functions as both a black box and white box solution for advanced data manipulation.

Conclusions:

  • SpectraFit significantly streamlines the spectral peak fitting process.
  • Provides a standardized platform for sharing fitting models, improving transparency and reproducibility in spectroscopy.
  • Encourages collaboration and innovation in chemical analysis.