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l-ramirez-lopez
resemble:Memory-Based Learning in Spectral Chemometrics
Functions for dissimilarity analysis and memory-based learning (MBL, a.k.a local modeling) in complex spectral data sets. Most of these functions are based on the methods presented in Ramirez-Lopez et al. (2013) <doi:10.1016/j.geoderma.2012.12.014>.
Maintained by Leonardo Ramirez-Lopez. Last updated 2 years ago.
chemoinformaticschemometricsinfrared-spectroscopylazy-learninglocal-regressionmachine-learningmemory-based-learningnirpedometricssoil-spectroscopyspectral-dataspectral-libraryspectroscopyopenblascppopenmp
20 stars 5.91 score 27 scripts
ethanbass
VPdtw:Variable Penalty Dynamic Time Warping
Variable Penalty Dynamic Time Warping (VPdtw) for aligning chromatographic signals. With an appropriate penalty this method performs good alignment of chromatographic data without deforming the peaks (Clifford, D., Stone, G., Montoliu, I., Rezzi S., Martin F., Guy P., Bruce S., and Kochhar S.(2009) <doi:10.1021/ac802041e>; Clifford, D. and Stone, G. (2012) <doi:10.18637/jss.v047.i08>).
Maintained by Ethan Bass. Last updated 4 days ago.
chemoinformaticschemometricschromatographytime-seriestime-warpingcpp
2 stars 4.38 score 2 scripts 2 dependents
yonghuidong
MSbox:Mass Spectrometry Tools
Common mass spectrometry tools described in John Roboz (2013) <doi:10.1201/b15436>. It allows checking element isotopes, calculating (isotope labelled) exact monoisitopic mass, m/z values and mass accuracy, and inspecting possible contaminant mass peaks, examining possible adducts in electrospray ionization (ESI) and matrix-assisted laser desorption ionization (MALDI) ion sources.
Maintained by Yonghui Dong. Last updated 2 years ago.
chemoinformaticsmass-spectrometrymetabolitesmetabolomics
1 stars 2.70 score 10 scripts