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Related Concept Videos

Mass Spectrometry: Long-Chain Alkane Fragmentation01:18

Mass Spectrometry: Long-Chain Alkane Fragmentation

The molecular ions of linear alkanes prefer to fragment at the carbon-carbon bond away from the end of the chain since the cleavage of an inner bond creates a stable carbocation and a stable radical. Consequently, the mass signals of linear alkanes feature intense peaks in the middle of the mass-to-charge ratio plot with weaker peaks on either end. The fragmentation of each carbon-carbon bond with the release of a methyl group in each splitting leads to prominent peaks in the mass spectra...
¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)01:20

¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)

When proton-coupled carbon-13 spectra are simplified by a broadband proton decoupling technique, structural information about the coupled protons is lost. Distortionless enhancement by polarization transfer (DEPT) is a technique that provides information on the number of hydrogens attached to each carbon in a molecule. While the DEPT experiment utilizes complex pulse sequences, the pulse delay and flip angle are specifically manipulated. The resulting signals have different phases depending on...
Mass Spectrometry: Branched Alkane Fragmentation01:29

Mass Spectrometry: Branched Alkane Fragmentation

This lesson delves into the mass spectrometry of branched alkane fragmentation. Branched alkanes possess secondary or tertiary carbon atoms, which generate relatively stable carbocations if the cleavage occurs at the branching point. The high stability of carbocations drives the instant fragmentation of branched alkanes. Accordingly, the branched alkane's molecular ion peak is very weak or invisible in the mass spectra, especially in comparison to a linear alkane.
Atomic Absorption Spectroscopy: Interference01:25

Atomic Absorption Spectroscopy: Interference

Interference leads to systematic error in atomic absorption (AA) measurements by enhancing or diminishing the analytical signal or the background. These interferences can be grouped into three main categories: spectral interference, chemical interference, and physical interference.
Spectral interference occurs when signals from other elements or molecules overlap with the analyte signal, falsely elevating or masking the analyte's absorbance. This interference can be corrected using Zeeman,...
NMR Spectrometers: Resolution and Error Correction01:14

NMR Spectrometers: Resolution and Error Correction

When magnetic nuclei in a sample achieve resonance and undergo relaxation, the signal detected in NMR is an approximately exponential free induction decay. Fourier transform of an exponential decay yields a Lorentzian peak in the frequency domain. Lorentzian peaks in an NMR spectrum are defined by their amplitude, full width at half maximum, and position, where the peak width is governed by the spin-spin relaxation time alone. In real experiments, however, the applied magnetic field is rendered...
Spectroscopy of Carboxylic Acid Derivatives01:26

Spectroscopy of Carboxylic Acid Derivatives

Infrared spectroscopy is primarily used to determine the types of bonds and functional groups. In carboxylic acid derivatives, a typical carbonyl bond absorption is observed around 1650–1850 cm−1. For esters, the absorption is recorded at around 1740 cm−1, while acid halides show the absorption at about 1800 cm−1. Another acid derivative, the acid anhydrides, exhibit two carbonyl absorption around 1760 cm−1 and 1820 cm−1, arising from the symmetrical and unsymmetrical carbonyl vibration.
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On-line Analysis of Nitrogen Containing Compounds in Complex Hydrocarbon Matrixes
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Published on: August 5, 2016

[Application of direct orthogonal signal correction algorithm in multi-component alkane quantitative analysis].

Yu-jun Li1, Xiao-jun Tang, Jun-hua Liu

  • 1Faculty of Automation & Information Engineering, Xi'an University of Technology, Xi'an 710048, China. leowho@163.com

Guang Pu Xue Yu Guang Pu Fen Xi = Guang Pu
|June 22, 2012
PubMed
Summary
This summary is machine-generated.

Direct Orthogonal Signal Correction (DOSC) effectively preprocesses infrared spectra for alkane gas mixtures. This method significantly reduces analysis errors, improving quantitative accuracy for multi-component gas detection.

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Area of Science:

  • Analytical Chemistry
  • Spectroscopy
  • Chemometrics

Context:

  • Accurate quantification of multi-component alkane gas mixtures is crucial for industrial and environmental monitoring.
  • Fourier Transform Infrared (FTIR) spectroscopy generates complex spectral data requiring effective preprocessing.
  • Traditional spectral data pretreatment methods may not optimally handle overlapping spectral features in gas mixtures.

Purpose:

  • To introduce and evaluate the Direct Orthogonal Signal Correction (DOSC) algorithm for preprocessing FTIR spectra of alkane gas mixtures.
  • To compare the performance of DOSC against First Derivative Algorithm (FDA) and Second Derivative Algorithm (SDA) for spectral data pretreatment.
  • To develop an optimal quantitative analysis model for seven-component alkane gas mixtures using Partial Least Square Regression (PLSR) combined with DOSC.

Summary:

  • 936 FTIR spectra of seven alkane gases (methane, ethane, propane, iso-butane, n-butane, isopentane, n-pentane) were collected with varying concentrations.
  • The Direct Orthogonal Signal Correction (DOSC) algorithm was applied to preprocess the spectral data.
  • Quantitative analysis models were built using Partial Least Square Regression (PLSR), with optimal parameters determined via ergodic optimization.

Impact:

  • The DOSC algorithm significantly improved spectral data pretreatment, reducing the average Mean Relative Error (MRE) from 49.93% to 16.58%.
  • DOSC demonstrated superior performance compared to FDA and SDA, yielding lower MRE values after pretreatment.
  • The study validates the feasibility and practical investigation value of the DOSC method for infrared spectral data analysis of multi-component gas mixtures.