2026-10-13T07:25:27Z https://data.mendeley.com/oai

oai:data.mendeley.com/jtk7rv77td.1 2026-06-15T19:54:53Z

Zhong, Fanghui Raw Raman spectral datasets of TEP, DIMP, and DMMP with a linear simulated dataset Mendeley Data This dataset contains raw Raman spectral data of three organophosphorus compounds, namely triethyl phosphate (TEP), diisopropyl methylphosphonate (DIMP), and dimethyl methylphosphonate (DMMP), together with a linear simulated dataset used for methodological validation. The data support the study entitled "Prediction-space LOD calculation for nonlinear machine-learning Raman calibration: validation using RBF-SVR". The experimental Raman spectra were collected at different concentration levels to evaluate whether prediction-space definitions of quasi-blank prediction noise and low-concentration local sensitivity can be used for LOD calculation in nonlinear Raman calibration. The linear simulated dataset was generated to test the consistency of the proposed LOD calculation strategy under near-linear conditions using PLSR as a reference model. Each file contains a Number column, a Concentration column, and spectral-variable columns corresponding to Raman shifts in cm^-1. The experimental datasets use percentage concentration labels, whereas the simulated dataset uses fractional concentration labels in scientific notation. These data can be used to reproduce the Raman quantitative modeling, modified 3sigma/S LOD calculation, and Bootstrap-Monte Carlo LOD analysis described in the manuscript. Further details on file structure, concentration format, spectral range, and preprocessing are provided in README.txt. Analytical Chemistry Raman Spectroscopy Machine Learning Data Analysis Chemometrics Dataset doi:10.17632/jtk7rv77td.1 oai:data.mendeley.com/jtk7rv77td.1 Attribution Noncommercial 4.0 International https://creativecommons.org/licenses/by-nc/4.0/ https://data.mendeley.com/datasets/jtk7rv77td 2026-06-15T19:54:53Z