Vitaly Panchuk, Valentin Semenov, Andrey Legin, and Dmitry Kirsanov Signal Smoothing with PLS Regression, Anal. Chem., 2018, 90 (9), pp 5959–5964

Предложен новый способ цифровой фильтрации приборных сигналов

Abstract

Smoothing of instrumental signals is an important prerequisite in data processing. Various smoothing methods were suggested through the last decades each having their own benefits and drawbacks. Most of the filtering methods are based on averaging in a certain window (e.g., Savitzky-Golay) or on frequency-domain representation (e.g., Fourier filtering). The present study introduces novel approach to signal filtering based on signal variance through PLS (projections on latent structures) regression. The influence of filtering parameters on the smoothed spectrum is explained and real world examples are shown.

Sergey A. Adonin, Mikhail Bondarenko, Pavel A. Abramov, Alexander S. Novikov, Pavel E Plyusnin, Maxim N. Sokolov, Vladimir P. Fedin Bromo‐ and polybromoantimonates (V): structural and theoretical studies of hybrid halogen‐rich halometalate frameworks, Chem. Eur. J., 2018, 24, 10165–10170

Реакция "[SbBr6]3‐ +Br2 + HBr + CationBrx" приводит к образованию бромидных/полибромидных комплексов с 0D-, 1D-, 2D- и 3D-супрамолекулярными структурами и различным соотношениям Br/Sb. Новые соединения были охарактеризованы посредством рентгеноструктурного и термогравиметрического анализов, а природа и энергетика нековалентных взаимодействий Br---Br в этих соединениях была изучена с помощью квантово-химических расчётов в рамках теории функционала плотности.

Abstract

Cation‐dependent reactions "[SbBr6]3‐ +Br2 + HBr + CationBrx" result in formation of bromide/polybromide complexes with zero‐, one‐, two‐ or three‐dimensional supramolecular frameworks and different Br/Sb ratio (up to 11). Seven new compounds representing 6 structural types were characterized by XRD and TG; DFT calculations enabled estimation of the energies of the Br···Br contacts (1.1‐4.6 kcal/mol).