SpectraSensML Software: Mastering Complete Spectral Information for Luminescence Thermometry 2.0

Luminescence thermometry has evolved through decades of research focused on optimising materials and on extracting temperature information from isolated spectral features such as luminescence intensity ratios, bandwidth, line shift and excited-state lifetime. Despite extensive material development, these conventional methods remain fundamentally limited by construction: only a small subset of pre-selected spectral features is exploited, while the bulk of the temperature-relevant information encoded in the full spectrum is systematically discarded. A paradigm shift is presented here: Luminescence Thermometry 2.0 (LT 2.0), implemented through the newly developed SpectraSensML platform, in which machine learning regression operates on the entire emission spectrum to deliver temperature readout. The approach is demonstrated on a Yb3+-doped phosphor emitting in the near-infrared biological transparency window across 100 to 700 K. Yb3+ is a particularly demanding case: only the single 2F5/2 multiplet emits, and its weakly thermally coupled Stark sub-levels yield modest sensitivity under conventional intensity-ratio thermometry. A total of 27 regression algorithms drawn from four families, namely tree ensembles, physics-aware regression models, kernel and instance methods, and neural networks, are systematically benchmarked. A sensor-fusion estimator that combines the first three principal components reaches an average root-mean-square error of 0.36 K on an unseen-temperature test set, a seven-fold improvement over the best luminescence intensity ratio variant. Standard normal variate (SNV) normalisation is identified as the most effective preprocessing strategy because it isolates the band-shape deformations that encode temperature. Single-component approaches that rely on the first principal component alone are shown to be quantitatively sub-optimal: multi-component regressors that exploit the first three principal components reduce the temperature uncertainty by close to an order of magnitude. The structural reason behind the failure of decision-tree ensembles on unseen temperatures is explained: their piecewise-constant predictions cannot interpolate beyond training set-points. The open-source SpectraSensML application used to obtain the results is released alongside the manuscript to enable reproducible community benchmarks.