Daniel Pelliccia · @danielpelliccia
89 followers · 192 posts · Server aus.social📯 New blog post: "
Wavelength selection with a genetic algorithm"
If you're interested in #spectroscopy, especially NIR or Raman, or #chemometrics, a suitable selection of wavelength bands is often needed to produce a good statistical model.
Genetic algorithms are optimisation procedures loosely inspired by the mechanism of evolution by natural selection.
In this point, I'm working through an example of variable selection with a genetic algorithm for regression.
#MachineLearning #GeneticAlgorithms
#NearInfrared
https://nirpyresearch.com/wavelength-selection-genetic-algorithm/
#spectroscopy #chemometrics #machinelearning #geneticalgorithms #nearinfrared
Daniel Pelliccia · @danielpelliccia
65 followers · 139 posts · Server aus.socialTraining a #chemometrics or #MachineLearning model involves dividing a dataset into at least two groups: a calibration subset and a validation subset. The calibration set is used to fit the model, while the validation set is used to check that the trained model works as intended on a set of unknown data.
The split into calibration and validation can be done randomly or according to some predefined criterion.
One of the first, non-random, criteria for the subdivisions is called the Kennard-Stone algorithm and it's explained in my blog using #spectroscopy data.
#chemometrics #machinelearning #spectroscopy
Daniel Pelliccia · @danielpelliccia
63 followers · 130 posts · Server aus.social
Wavelet decomposition is very popular in image analysis and processing. Here's my attempt to share some code to perform spectral smoothing (or denoising, to be fancy) using the same principle.
Wavelet denoising of spectra • NIRPY Research
https://nirpyresearch.com/wavelet-denoising-spectra/
#ImageProcessing #chemometrics #spectroscopy #wavelets #DataProcessing
#imageprocessing #chemometrics #spectroscopy #wavelets #dataprocessing
Daniel Pelliccia · @danielpelliccia
57 followers · 104 posts · Server aus.social
AlexHenderson · @alexhenderson
91 followers · 58 posts · Server fosstodon.orgiCite: "ITERATIVE RE‐WEIGHTED COVARIATES SELECTION FOR ROBUST FEATURE SELECTION MODELLING IN THE PRESENCE OF OUTLIERS (IRCOVSEL)"
Journal of Chemometrics 2022
https://doi.org/10.1002/cem.3458.
#openaccess #chemometrics #featureselection
#chemometrics #FeatureSelection #openaccess
Julien Guigue · @DrJ
12 followers · 1 posts · Server ecoevo.socialHi there! Peace and Love!
I am a soil scientist... so am wandering into the ecoevo.social community. Big thanks for letting me in!
PostDoc at @tumsoil I study #SoilOrganicMatter and #SoilBiogeoChemistry in #AgriculturalSoil #Subsoil and beyond. Work experiences in France, Japan and Germany, and I am not going to stop yet. Interests in #EarthScience #Ecology #DOM #Chemometrics #Roots #Rock #Reggae #BigData #FOSS
#soilorganicmatter #soilbiogeochemistry #agriculturalsoil #subsoil #earthscience #ecology #dom #chemometrics #roots #rock #reggae #bigdata #foss
Daniel Pelliccia · @danielpelliccia
50 followers · 76 posts · Server aus.social
Not every data point is created equal. Outliers in #NearInfrared #spectroscopy can be detected with PLS decomposition using #scikit_learn in #Python.
https://nirpyresearch.com/outliers-detection-pls-regression-nir-spectroscopy-python/
#nearinfrared #spectroscopy #scikit_learn #python #chemometrics
AlexHenderson · @alexhenderson
69 followers · 30 posts · Server fosstodon.orgWebinar:
"The contribution of the method of visualization “t-SNE” to the analysis of data from vibrational spectroscopy".
François Stevens (CRA-W, Gembloux, Belgium)
29 Nov 14.00 UTC.
Zoom: https://ucd-ie.zoom.us/j/67096694355
Bryan Hanson · @ProfBryanHanson
0 followers · 1 posts · Server fosstodon.orgGreetings All! I'm a retired academic natural products chemist with extensive background in spectroscopy, chemometrics and software development in R. #rstats #nmrchat #chemometrics
#rstats #nmrchat #chemometrics
Bryan Hanson · @ProfBryanHanson
10 followers · 7 posts · Server fosstodon.orgGreetings All! I'm a retired academic natural products chemist with extensive background in spectroscopy, chemometrics and software development in R. #rstats #nmrchat #chemometrics
#rstats #nmrchat #chemometrics
Daniel Pelliccia · @danielpelliccia
37 followers · 47 posts · Server aus.socialA staple in spectral preprocessing: Savitzky-Golay (savgol) smoothing filter
#spectroscopy #chemometrics #python
Daniel Pelliccia · @danielpelliccia
37 followers · 46 posts · Server aus.social
📖 Just published. Intro to neural networks for #near_infrared #spectroscopy. What's an optimiser and how to set it up in #python.
#chemometrics
https://nirpyresearch.com/neural-network-parameters-tensorflow-optimiser/
#near_infrared #spectroscopy #python #chemometrics
Daniel Pelliccia · @danielpelliccia
37 followers · 46 posts · Server aus.social
From my blog: a really simple trick to speed up the computation of cross-validation loops with #Scikit_Learn
#spectroscopy #chemometrics #Python #MachineLearning
https://nirpyresearch.com/parallel-computation-cross-validation/
#scikit_learn #spectroscopy #chemometrics #python #machinelearning
Daniel Pelliccia · @danielpelliccia
37 followers · 46 posts · Server aus.social
Oldies but goodies ...
The Kennard-Stone algorithm for experiment design (or train-test split 😉)
#spectroscopy #chemometrics #Python #MachineLearning
https://nirpyresearch.com/kennard-stone-algorithm/
#spectroscopy #chemometrics #python #machinelearning
Drupad :verified: · @drupad
45 followers · 22 posts · Server med-mastodon.com#Introduction to #Mastodon community on new instance!
I'm an #academic interested in #metabolomics #chemometrics and #diseases. My group focuses on decoding #smell of #diseases and #scent in general. We work with #clinicians across the globe to build predictive #models. We are based in #Manchester, #UK.
If you are interested in #scientific #research, #academia, #coffee or #cricket, come say hi! Also, if you have any #tips and #tricks to find cool stuff on here, please #educate me!
#introduction #mastodon #academic #metabolomics #chemometrics #diseases #smell #scent #clinicians #models #manchester #UK #scientific #research #academia #coffee #cricket #tips #tricks #educate
Drupad · @drupad
4 followers · 6 posts · Server mas.to#Introduction to #Mastodon community!
I'm an #academic interested in #metabolomics #chemometrics and #diseases. My group focuses on decoding #smell of #diseases and #scent in general. We work with #clinicians across the globe to build predictive #models. We are based in #Manchester, #UK.
If you are interested in #scientific #research, #academia, #coffee or #cricket, come say hi! Also, if you have any #tips and #tricks to find cool stuff on here, please #educate me!
#educate #tricks #tips #cricket #coffee #academia #research #scientific #uk #manchester #models #clinicians #scent #smell #diseases #chemometrics #metabolomics #academic #Mastodon #introduction
Jeremy Shaver · @jeremysayz
19 followers · 14 posts · Server qoto.orgOh hey… adding some hashtags to my timeline. My interests as a dull list: #chemistry #bioinformatics #ai #ml #Proteindesign #biologics #epidemiology #immunology #aviation #stem #proteinstructure #biomanufacturing #software #chemometrics #stemjobs #drugdiscovery #drugmanufacturing
#chemistry #bioinformatics #ai #ml #Proteindesign #immunology #chemometrics #stemjobs #drugdiscovery #drugmanufacturing #biologics #epidemiology #aviation #stem #proteinstructure #biomanufacturing #software