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Science and Mathematics

Chemistry Colloquium: Dr. Madhur Srivastava

October 11, 2022 at 4:00pm5:00pm EDT

Center for Science and Technology (CST), 1-019

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The Department of Chemistry in the College of Arts & Sciences is pleased to welcome Dr. Madhur Srivastava, as Assistant Research Professor at Cornell University.

Title: Novel Computational Tools for Structural Analysis of Molecules


Analysis of small molecules is essential to metabolomics, natural products, drug discovery, food technology and many other areas of interest. Magnetic resonance methods such Electron Spin Resonance (ESR) and Nuclear Magnetic Resonance (NMR) can provide highly resolved spectral analysis of small molecules, however, the existing experimental and theoretical methods to produce such spectra have limited applicability owing to sensitivity issues, inconsistency and / or requirement of prior knowledge. This particularly affects the identifying constituent molecules in a molecular mixture. To overcome the problem, we exploit the multiresolution property of wavelet transforms that allow the separation of distinct features of a molecular spectrum based on simultaneous analysis of spectrum and its varying frequency. We retain the wavelet components that stored the hyperfine and/or super-hyperfine features, while eliminating the wavelet components representing the remaining spectrum. We demonstrate the efficacy of the method on the model mixtures of saccharides and amino acids in the presence of significant noise, as well as on copper(II) complex with distorted octahedral geometry. The method can effectively reveal features of molecular mixtures, containing up to 7 molecules, even in the cases where there are extremely small spectral shifts. This enables high-throughput studies of organic and bioorganic compounds by reliably decoupling individual constituents of small molecule mixtures.

This event was published on October 10, 2022.

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