prospectr - Miscellaneous Functions for Processing and Sample Selection of Spectroscopic Data
Functions to preprocess spectroscopic data and conduct (representative) sample selection/calibration sampling.
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calibrationcheminformaticschemometricsderivativesinfrarednear-infrarednirpedometricspreprocessingresamplesamplingsignalsoil-spectroscopyspectroscopyquartoopenblascppopenmp
11.34 score 47 stars 7 dependents 554 scripts 1.5k downloads
resemble - Similarity Retrieval and Local Learning for Spectral Chemometrics
Functions for dissimilarity analysis and machine learning in complex spectral data sets, including memory-based learning (MBL), optimal subset search and selection, and retrieval-based modelling with model libraries. Supports local learning, optimisation of spectral libraries, and ensemble prediction from precomputed models. Most of these functions are based on the methods presented in Ramirez-Lopez et al. (2013) <doi:10.1016/j.geoderma.2012.12.014>, Ramirez-Lopez et al. (2026a) <doi:10.1016/j.aca.2026.345682>, and Ramirez-Lopez et al. (2026b) <doi:10.1016/j.aca.2026.345651>.
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cheminformaticschemometricsevolutionary-algorithmevolutionary-searchinfrared-spectroscopylazy-learninglocal-regressionmachine-learningmemory-based-learningnirpedometricssoil-spectroscopyspectral-dataspectral-libraryspectroscopyquartoopenblascppopenmp
7.81 score 28 stars 64 scripts 536 downloads
proximetricsR - Spectral Preprocessing and Chemometric Calibration of NIR Sensors
Provides tools to build quantitative chemometric models and applications for near-infrared (NIR) sensors. Chemometric regression models are based on partial least squares regression as described by Wold (1975) <doi:10.1016/B978-0-12-103950-9.50017-4> and modified partial least squares regression as described by Shenk and Westerhaus (1991) <doi:10.2135/cropsci1991.0011183X003100020049x>, with further discussion by Westerhaus (2014) <doi:10.1255/nirn.1492>.
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buchi-labortechnikcalbrationcheminformaticschemometricsnear-infrarednear-infrared-spectroscopypedometricspre-processingproxiscoutr-langr-languager-programmingsignal-processingspectroscopyquartoopenblascppopenmp
5.56 score 1 stars 5 scripts 355 downloads