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Principal component analysis for Imidazo[4,5-b]pyridine linear and nonlinear optical properties description.

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Title: Principal component analysis for Imidazo[4,5-b]pyridine linear and nonlinear optical properties description.
Authors: Marbello, O.D.1 (AUTHOR), De Boni, L.1 (AUTHOR), Mendonça, C.R.1 (AUTHOR) crmendon@ifsc.usp.br
Source: Optical Materials. Feb2025, Vol. 159, pN.PAG-N.PAG. 1p.
Subjects: Fluorescence yield, Nonlinear optical materials, Principal components analysis, Big data, Dipole moments
Abstract: The two-photon absorption efficiency in materials depends on numerous factors, including the type of material, electronic structure, solvent, thermical and chemical properties, etc. In addition, when analyzing optical systems using nonlinear spectroscopy, a significant amount of data and variables that are not easily interpretable or correlated are involved. Quantum chemical calculations and other methods have been used to describe the nonlinear optical properties of materials. However, such approaches require a high level of understanding of the material's electronic structure, molecular geometry, etc. Yet, the experimental conditions can significantly affect the two-photon absorption cross-section. Some studies use multivariate analysis techniques to simplify the treatment and interpretation of large data sets without a high computational cost. Principal Component Analysis (PCA) is a common method for reducing and exploring large databases. In addition, PCA results can be interpreted as a new dependent variable for regression models. This paper uses the PCA as a multivariate analysis technique to simplify and interpret the two-photon absorption and photophysical properties obtained in the nonlinear characterization of six Imidazo[4,5- b ]Pyridine, as a case of study. Linear regression using principal component scores was used to investigate the dependence of the two-photon absorption cross-section intensity on photophysical parameters (descriptor variables). This was achieved by projecting the values of each variable into the component space and comparing them to the values obtained for the two-photon absorption cross-section. The results revealed that PCA can reproduce the experimental results separating the sample studied based on their electronic structure, with a cumulative variance higher to 80 %. The regression model indicates that the first and second excited state transition dipole moments, permanent dipole moment, and fluorescence quantum yield dominate the behavior of the two-photon absorption cross-section, showing high correspondence with the experimental data. • PCA simplifies interpretation of two-photon absorption (2 PA) data for imidazo[4,5- b ]pyridine derivatives studied. • PCA effectively categorized imidazo[4,5- b ]pyridine derivatives by electronic structure. • PCA modeling explained over 80 % variance in nonlinear optical properties data. • Key optical properties influencing 2 PA cross-section was identified via PCA. • First and second excited state dipole moments strongly influence 2 PA behavior. [ABSTRACT FROM AUTHOR]
Copyright of Optical Materials is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: Principal component analysis for Imidazo[4,5-b]pyridine linear and nonlinear optical properties description.
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  Data: <searchLink fieldCode="AR" term="%22Marbello%2C+O%2ED%2E%22">Marbello, O.D.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22De+Boni%2C+L%2E%22">De Boni, L.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Mendonça%2C+C%2ER%2E%22">Mendonça, C.R.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> crmendon@ifsc.usp.br</i>
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  Data: <searchLink fieldCode="JN" term="%22Optical+Materials%22">Optical Materials</searchLink>. Feb2025, Vol. 159, pN.PAG-N.PAG. 1p.
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  Data: <searchLink fieldCode="DE" term="%22Fluorescence+yield%22">Fluorescence yield</searchLink><br /><searchLink fieldCode="DE" term="%22Nonlinear+optical+materials%22">Nonlinear optical materials</searchLink><br /><searchLink fieldCode="DE" term="%22Principal+components+analysis%22">Principal components analysis</searchLink><br /><searchLink fieldCode="DE" term="%22Big+data%22">Big data</searchLink><br /><searchLink fieldCode="DE" term="%22Dipole+moments%22">Dipole moments</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: The two-photon absorption efficiency in materials depends on numerous factors, including the type of material, electronic structure, solvent, thermical and chemical properties, etc. In addition, when analyzing optical systems using nonlinear spectroscopy, a significant amount of data and variables that are not easily interpretable or correlated are involved. Quantum chemical calculations and other methods have been used to describe the nonlinear optical properties of materials. However, such approaches require a high level of understanding of the material's electronic structure, molecular geometry, etc. Yet, the experimental conditions can significantly affect the two-photon absorption cross-section. Some studies use multivariate analysis techniques to simplify the treatment and interpretation of large data sets without a high computational cost. Principal Component Analysis (PCA) is a common method for reducing and exploring large databases. In addition, PCA results can be interpreted as a new dependent variable for regression models. This paper uses the PCA as a multivariate analysis technique to simplify and interpret the two-photon absorption and photophysical properties obtained in the nonlinear characterization of six Imidazo[4,5- b ]Pyridine, as a case of study. Linear regression using principal component scores was used to investigate the dependence of the two-photon absorption cross-section intensity on photophysical parameters (descriptor variables). This was achieved by projecting the values of each variable into the component space and comparing them to the values obtained for the two-photon absorption cross-section. The results revealed that PCA can reproduce the experimental results separating the sample studied based on their electronic structure, with a cumulative variance higher to 80 %. The regression model indicates that the first and second excited state transition dipole moments, permanent dipole moment, and fluorescence quantum yield dominate the behavior of the two-photon absorption cross-section, showing high correspondence with the experimental data. • PCA simplifies interpretation of two-photon absorption (2 PA) data for imidazo[4,5- b ]pyridine derivatives studied. • PCA effectively categorized imidazo[4,5- b ]pyridine derivatives by electronic structure. • PCA modeling explained over 80 % variance in nonlinear optical properties data. • Key optical properties influencing 2 PA cross-section was identified via PCA. • First and second excited state dipole moments strongly influence 2 PA behavior. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
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  Data: <i>Copyright of Optical Materials is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1016/j.optmat.2024.116620
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      – Code: eng
        Text: English
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        PageCount: 1
        StartPage: N.PAG
    Subjects:
      – SubjectFull: Fluorescence yield
        Type: general
      – SubjectFull: Nonlinear optical materials
        Type: general
      – SubjectFull: Principal components analysis
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      – SubjectFull: Big data
        Type: general
      – SubjectFull: Dipole moments
        Type: general
    Titles:
      – TitleFull: Principal component analysis for Imidazo[4,5-b]pyridine linear and nonlinear optical properties description.
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            NameFull: Marbello, O.D.
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            NameFull: De Boni, L.
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            – D: 01
              M: 02
              Text: Feb2025
              Type: published
              Y: 2025
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