Concepedia

Spectral density distribution moments as novel descriptors for QSAR/QSPR

Dorota Bielińska-Wąż, Piotr Wąż, Karolina Jagiełło, Tomasz Puzyn

Structural Chemistry · 2013 · 12 citations · 18 references

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Abstract

We propose spectral density distribution moments as molecular descriptors. We apply the new descriptors for developing a QSPR model that predicts the logarithmic values of subcooled liquid vapor pressure. We consider the infrared spectra of chloronaphthalenes.

References

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