| Title | Sample-Sample Correlation Asynchronous Spectroscopic Method Coupled with Multivariate Curve Resolution-Alternating Least Squares To Analyze Challenging Bilinear Data |
| Authors | Guo, Ran Zhang, Xin He, An-Gi Yu, Zhen-Qiang Ling, Xiao-Feng Xu, Yi-Zhuang Noda, Isao Ozaki, Yukihiro Wu, Jin-Guang |
| Affiliation | Shenzhen Univ, Coll Chem & Environm Engn, Shenzhen 518060, Peoples R China Shenzhen Univ, Key Lab Optoelect Devices & Syst, Minist Educ & Guangdong Prov, Coll Optoelect Engn, Shenzhen 518060, Peoples R China Peking Univ, Beijing Natl Lab Mol Sci, State Key Lab Rare Earth Mat Chem & Applicat, Coll Chem & Mol Engn, Beijing 100871, Peoples R China Capital Normal Univ, Dept Chem, Beijing 100048, Peoples R China Peking Univ, Sch Clin Med 3, Beijing 100083, Peoples R China Univ Delaware, Dept Mat Sci & Engn, Newark, DE 19716 USA Kwansei Gakuin Univ, Dept Chem, Sch Sci & Technol, Sanda, Hyogo 6691337, Japan |
| Keywords | 2-DIMENSIONAL CORRELATION SPECTROSCOPY GEL-PERMEATION CHROMATOGRAPHY 2D CORRELATION SPECTROSCOPY PERFORMANCE LIQUID-CHROMATOGRAPHY MASS-SPECTROMETRY INFRARED-SPECTRA DESIGN SCHEME POLYMERIZATION ACID CHEMOMETRICS |
| Issue Date | 7-Jan-2020 |
| Publisher | ANALYTICAL CHEMISTRY |
| Abstract | An approach to construct a secondary asynchronous spectrum via sample sample-correlation (SASS) is proposed to analyze bilinear data from hyphenated spectroscopic experiments. In SASS, bilinear data is used to construct a series of two-dimensional (2D) sample-sample correlation spectra. Then a vertical slice is extracted from each 2D sample-sample correlation spectrum so that a secondary 2D asynchronous spectrum is constructed via these slices. The advantage of SASS is demonstrated by a model system with the following challenging situations: (1) Temporal profiles of different components severely overlap, making spectra of pure components difficult to directly obtain from either original bilinear data or multivariate curve resolution-alternating least squares (MCR-ALS) with non-negativity and unimodality constraints. (2) Every peak in the spectra of the eluted samples contains contributions from at least two components. Hence, two-dimensional correlation spectroscopy (2D-COS) and n-dimensional (nD) asynchronous spectroscopic method developed in our previous work, which previously worked so well, are now invalid. SASS managed to reveal different groups of systematic absences of cross peaks (SACPs) that reflect the lack of spectral contributions of different components at different regions in the second asynchronous spectrum. Spectra of different components can still be faithfully retrieved via MCR-ALS calculation using constraints revealed by different groups of SACPs. The results demonstrate that implicit but intrinsic information revealed by SASS is indispensable in solving challenging bilinear data as the model system. We applied SASS on two real-world examples from thermogravimetry-Fourier transform infrared spectroscopy (TG-FT-IR) experiments of mixtures (H2O/HOD/D2O and H2O/isopropanol/pyridine). FT-IR spectra of different components were successfully recovered. Moreover, FT-IR spectrum of HOD, which is difficult to obtain, was successfully extracted. SASS can be applied in the analysis of gaseous mixtures from TG-FT-IR experiment and a combination of quantum cascade lasers with substrate-integrated hollow waveguides in environmental monitoring and biomedical diagnosis. Furthermore, SASS is also useful in various advanced hyphenated spectroscopic experiments. |
| URI | http://hdl.handle.net/20.500.11897/585236 |
| ISSN | 0003-2700 |
| DOI | 10.1021/acs.analchem.9b04730 |
| Indexed | SCI(E) Scopus EI |
| Appears in Collections: | å å¦ä¸ å å å·¥ç¨ å¦é ¢ 稀土材料化学与应用国家重点实验室 第三医院 |
