Recent advances in the vibrational spectroscopic diagnosis of non-small cell lung cancer

O’Dea, Declan; Lyng, Fiona M.; Nicholson, Siobhan; O’Connell, Fiona; Maguire, Aoife; Malkin, Alison

doi:10.1016/j.vibspec.2019.102946

Cited by 2 publications

(2 citation statements)

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“…Over the past decades, vibrational spectroscopy has developed into an important analytical tool with ample applications in chemistry and beyond. [22][23][24][25][26][27][28][29][30][31] Nowadays modern vibrational spectroscopy has much more to offer; detailed information on the electronic structure of a molecule and its chemical bonds is encoded in the normal vibrational modes, ready to be deciphered. With the increasing number of available high precision measured spectra complemented with theoretical calculations, vibrational spectroscopy can become an excellent source for decoding electronic structure information of a molecule; in particular providing a new quantitative measure of the intrinsic strength of a chemical bond.…”

Section: Introductionmentioning

confidence: 99%

“…Over the past decades, vibrational spectroscopy has developed into an important analytical tool 1–21 with ample applications in chemistry and beyond 22–31 . Today modern vibrational spectroscopy has much more to offer; detailed information on the electronic structure of a molecule and its chemical bonds is encoded in the normal vibrational modes, ready to be deciphered.…”

Section: Introductionmentioning

confidence: 99%

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Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

Kraka

Zou

Tao

2020

WIREs Comput Mol Sci

107

205

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Modern vibrational spectroscopy is more than just an analytical tool. Information about the electronic structure of a molecule, the strength of its bonds, and its conformational flexibility is encoded in the normal vibrational modes. On the other hand, normal vibrational modes are generally delocalized, which hinders the direct access to this information, attainable only via local vibration modes and associated local properties. Konkoli and Cremer provided an elegant solution to this problem by deriving local vibrational modes from the fundamental normal modes, obtained in the harmonic approximation of the potential, via mass-decoupled Euler-Lagrange equations. This review gives a general introduction into the local vibrational mode theory of Konkoli and Cremer and elucidates how this theory unifies earlier attempts to obtain easy to interpret chemical information from vibrational spectroscopy: i) the local mode theory furnishes bond strength descriptors derived from force constant matrices with a physical basis, ii) provides the highly sought after extension of the Badger rule to polyatomic molecules, iii) and offers a simpler way to derive localized vibrations compared to the complex route via overtone spectroscopy. Successful applications are presented, including a new measure of bond strength, a new detailed analysis of IR/Raman spectra, and the recent extension to periodic systems, opening a new avenue for the characterization of bonding in crystals. At the end of this review the LMODEA software is introduced, which performs the local mode analysis (with minimal computational costs) after a harmonic vibrational frequency calculation or by using measured frequencies as input.

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