Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

UV–Visible spectrum,Fluorescence spectrum ,The relative viscosities,CD spectra ,

The raw data and data process of this paper.

DFT calculations on molecular orbitals and vibrations of FG and F2G.

these data show optical properties of Nano-phosphors such as Diffuse reflectance spectral studies and calculate band gap, also show Photo-luminescence studies

The spectra data, models and the prediction results. The files should be open with Unscrambler X 10.4 software.

The basic data content of the article.

The public NIR testing data were from the appendix of the published articles [1,2]. [1] R. Zhang, Y.Y. Chen, Z.B. Wang, K.W. Li, A novel ensemble L1 regularization based variable selection framework with an application in near infrared spectroscopy, Chemometr Intell Lab 163 (2017) 7-15. [2] J.H. Kalivas, Two data sets of near infrared spectra, Chemometr Intell Lab 37(2) (1997) 255-259. ① This data set consists of 80 samples of corn measured on 3 different NIR spectrometers, we anlysis one NIR spectrometer: m5spec. The wavelength range is 1100-2498nm at 2 nm intervals (700 channels). The moisture, oil, protein and starch values for each of the samples is also included. A number of NBS glass standards were also measured on each instrument. The data was originally taken at Cargill. Many thanks for Mike Blackburn for letting us distribute it. ② NIR spectra and octane numbers of 60 gasoline samples NIR: NIR spectra, measured in 2 nm intervals from 900 nm to 1700 nm octane: octane numbers spectra: a dataset array containing variables for NIR and octane

All of the results presented in the article were obtained by analyzing 5 Raman files. The Raman data were saved in a folder named “Raman data”, and each file is identified by corresponding sample in the article (i.e. Sa1-5). Files can be opened by the WITec Control FIVE 5.2 PLUS software. To reproduce the results presented in article, it is necessary to use the WITec software and the existing data analysis functions, such as K-means clustering and built-in fitting function, followingthe methodology presented in the article. The generated data from the average spectra of K-means clustering may be fitted with any available fitting program to obtain similar accuracy.

We propose a new wavelength selection algorithm based on combined moving window(CMW) and variable dimension particle swarm optimization (VDPSO) algorithm. The matlab code is provided.

The sensitive detection and identification of toxicants in oily matrices have suffered from difficulty in poisoning incidents, therefore it is necessary to develop the rapid and efficient analytical method to realize the on-site screening and analyzing. In this report, the surface-enhanced Raman spectroscopy (SERS) method was used to detect paraquat and diquat poisons in various oily matrix coupled with solvent extraction. The solvent extraction not only remove interfering impurities of oily substrates, but also can enrich and separate the poisons from oily matrix. It was demonstrated that the ethanol as the extractant was suitable for the rapid separation of poisons such as paraquat (PQ) and diquat (DQ) in oily matrix (soy sauce, pasta sauce, sesame oil, chili oil). Moreover, combined with a handheld Raman spectrometer, the entire detection process was completed within 8 min with the level of 10 ppb PQ and 100 ppb DQ. Furthermore, double-blind experiments verify the reliability of this method. The results demonstrate that this rapid and convenient method could be used for the effective enrichment and sensitive detection of poisons in several oily matrix and has the grate potential application in emergency response and public safety.