chemotools - v0.1.11

What's Changed

• Create SECURITY.md by @paucablop in https://github.com/paucablop/chemotools/pull/138
• Refactor residuals by @paucablop in https://github.com/paucablop/chemotools/pull/144
• 58 implement variable of importance for projections and selectioc raito by @paucablop in https://github.com/paucablop/chemotools/pull/146
• chore(deps): bump scikit-learn from 1.6.0 to 1.6.1 by @dependabot in https://github.com/paucablop/chemotools/pull/143
• chore(deps): bump pyarrow from 18.1.0 to 20.0.0 by @dependabot in https://github.com/paucablop/chemotools/pull/148

Full Changelog: https://github.com/paucablop/chemotools/compare/v0.1.10...v0.1.11

Scientific Software - Peer-reviewed - Python
Published by paucablop 8 months ago

chemotools - v0.1.11-pre

What's new? 🎉🎉

• Create SECURITY.md by @paucablop in https://github.com/paucablop/chemotools/pull/138 * ## Improvements ✨✨
• Improved interface for residual analysis

Bug fixes 🐛🐛

• Residual analysis instantiation issue resulting in error during fit() method had been handled

Full Changelog: https://github.com/paucablop/chemotools/compare/v0.1.10...v0.1.11-pre

Scientific Software - Peer-reviewed - Python
Published by paucablop 8 months ago

chemotools - v0.1.10

Scientific Software - Peer-reviewed - Python
Published by paucablop 10 months ago

chemotools - v0.1.9

What's Changed

• Feature/improve add noise by @paucablop in https://github.com/paucablop/chemotools/pull/134
• Feature/improve index shift by @paucablop in https://github.com/paucablop/chemotools/pull/135
• Feature/augmentation add fractional padding by @paucablop in https://github.com/paucablop/chemotools/pull/136

Full Changelog: https://github.com/paucablop/chemotools/compare/v0.1.8...v0.1.9

Scientific Software - Peer-reviewed - Python
Published by paucablop 11 months ago

chemotools - v0.1.8

What's Changed

• Feature/fix augmentation noise by @paucablop in https://github.com/paucablop/chemotools/pull/133

Full Changelog: https://github.com/paucablop/chemotools/compare/v0.1.7...v0.1.8

Scientific Software - Peer-reviewed - Python
Published by paucablop 11 months ago

chemotools - v0.1.7

Full Changelog: https://github.com/paucablop/chemotools/compare/v0.1.6...v0.1.7

Scientific Software - Peer-reviewed - Python
Published by paucablop 11 months ago

chemotools - v0.1.6

What's Changed

• chore(deps): bump scikit-learn from 1.4.0 to 1.4.1.post1 by @dependabot in https://github.com/paucablop/chemotools/pull/83
• chore(deps): bump pytest from 8.0.0 to 8.1.1 by @dependabot in https://github.com/paucablop/chemotools/pull/94
• chore(deps-dev): bump notebook from 7.0.8 to 7.1.2 by @dependabot in https://github.com/paucablop/chemotools/pull/95
• chore(deps-dev): bump black from 24.1.1 to 24.3.0 by @dependabot in https://github.com/paucablop/chemotools/pull/96
• chore(deps): bump polars from 0.20.7 to 0.20.16 by @dependabot in https://github.com/paucablop/chemotools/pull/97

Full Changelog: https://github.com/paucablop/chemotools/compare/v0.1.5...v0.1.6

Scientific Software - Peer-reviewed - Python
Published by paucablop 11 months ago

chemotools - v0.1.5

What's new? 🎉🎉

Improvements ✨✨

Polars support for datasets and for all functions. Now you can load the datasets as polars.DataFrame and use the functions with polars.DataFrame.

Bug fixes 🐛🐛

Scientific Software - Peer-reviewed - Python
Published by paucablop almost 2 years ago

chemotools - v0.1.4

What's new? 🎉🎉

Improvements ✨✨

Range Cut function, now incorporates an attribute wavenumbers_ that contains the cut wavenumbers

Bug fixes 🐛🐛

Scientific Software - Peer-reviewed - Python
Published by paucablop almost 2 years ago

chemotools - v0.1.3

What's new? 🎉🎉

Improvements ✨✨

Updated sklearn API, there is not effect on the functionality

Bug fixes 🐛🐛

Scientific Software - Peer-reviewed - Python
Published by paucablop about 2 years ago

chemotools - v.0.1.2

What's Changed

• Create dependabot.yml by @paucablop in https://github.com/paucablop/chemotools/pull/47
• chore(deps-dev): bump notebook from 6.5.4 to 7.0.6 by @dependabot in https://github.com/paucablop/chemotools/pull/52
• Feature selection by @paucablop in https://github.com/paucablop/chemotools/pull/59

New Contributors

• @dependabot made their first contribution in https://github.com/paucablop/chemotools/pull/52

Full Changelog: https://github.com/paucablop/chemotools/compare/v0.1.1...v0.1.2

Scientific Software - Peer-reviewed - Python
Published by paucablop about 2 years ago

chemotools - v0.1.1

What's new? 🎉🎉

Include data augmentation module

Improvements ✨✨

Bug fixes 🐛🐛

Scientific Software - Peer-reviewed - Python
Published by paucablop about 2 years ago

chemotools - v0.1.0

Releasing v0.1.0, it is equivalent to v0.0.28

Scientific Software - Peer-reviewed - Python
Published by paucablop over 2 years ago

chemotools - v0.0.28

What's new? 🎉🎉

add coffee dataset

Improvements ✨✨

Bug fixes 🐛🐛

Scientific Software - Peer-reviewed - Python
Published by paucablop over 2 years ago

chemotools - v0.0.27

What's new? 🎉🎉

• PointScaler: Scale your spectra by the intensity value given at a certain index or wavenumber! This substitutes the old IndexScaler, as it extends its functionality
• SelectFeautes: An advanced feature selector compare to Range Cut. It allows you to choose any range of indices or wavenumbers (continuous or discontinuous) and select the features

Improvements ✨✨

Bug fixes 🐛🐛

Scientific Software - Peer-reviewed - Python
Published by paucablop over 2 years ago

chemotools - v0.0.26

What's new? 🎉🎉

• MinMaxScaler: change functionality, not it will subtract the min and divide by the difference between the min and the max. If the parameter use_min is False, then it will just divide by the max.

Improvements ✨✨

Bug fixes 🐛🐛

Scientific Software - Peer-reviewed - Python
Published by paucablop over 2 years ago

chemotools - v0.0.25

What's new? 🎉🎉

Improvements ✨✨

Bug fixes 🐛🐛

• RangeCut now has a different input order: start, end and wavenumber (optional). Optional inputs are defined at the end. start and end index are found after fitting the method and not upon instantiation. This is because in scikitlearn, instanciation attributes cannot be modified.

• ConstantCorrection: Same changes as RangeCut

Scientific Software - Peer-reviewed - Python
Published by paucablop over 2 years ago

chemotools - v0.0.24

What's new? 🎉🎉

• Include fermentation datasets :top:

Improvements ✨✨

Bug fixes 🐛🐛

Scientific Software - Peer-reviewed - Python
Published by paucablop over 2 years ago

chemotools - v0.0.23

What's new? 🎉🎉

• Add extended multiplicative scatter correction
• Add Robust Normal variate!

Improvements ✨✨

Bug fixes 🐛🐛

Scientific Software - Peer-reviewed - Python
Published by paucablop over 2 years ago

chemotools - v0.0.22

What's new? 🎉🎉

• Add docstrings in all available methods

Improvements ✨✨

Bug fixes 🐛🐛

Scientific Software - Peer-reviewed - Python
Published by paucablop over 2 years ago

chemotools - v0.0.21

What's new? 🎉🎉

Improvements ✨✨

• Increase performance of ArPls() by a factor of x40

Bug fixes 🐛🐛

Scientific Software - Peer-reviewed - Python
Published by paucablop over 2 years ago

chemotools - v0.0.20

What's new? 🎉🎉

• New preprocessing added for baseline correction. It is called assymetrically reweighted penalized least squares (ArPls()). The current implementation in based on the following work:

Sung-June Baek a, Aaron Park *a, Young-Jin Ahn a and Jaebum Choo, Baseline correction using asymmetrically reweighted penalized least squares smoothing

Improvements ✨✨

Bug fixes 🐛🐛

Scientific Software - Peer-reviewed - Python
Published by paucablop over 2 years ago

chemotools - v0.0.19

What's new? 🎉🎉

• Enable setouput() API for chemotools following the scikit-learn guide: https://scikit-learn.org/stable/autoexamples/miscellaneous/plotsetoutput.html

When set_output(transform="pandas") the method will return a pandas.DataFrame instrad of a numpy.ndarray.

Improvements ✨✨

Bug fixes 🐛🐛

Scientific Software - Peer-reviewed - Python
Published by paucablop over 2 years ago

chemotools - v0.0.18

Improve performance in whitakker filter and airpls by using sparse alegebra

Scientific Software - Peer-reviewed - Python
Published by paucablop over 2 years ago

chemotools - v0.0.17

what is new?

RangeCutByIndex() and RangeCutByWavenumbers() are now merged into a single method RangeCut()

Scientific Software - Peer-reviewed - Python
Published by paucablop over 2 years ago

chemotools - v0.0.16

✨✨ ConstantBaselineCorrection() is now added

Scientific Software - Peer-reviewed - Python
Published by paucablop over 2 years ago

chemotools - v0.0.15

✨ RangeCutByWavenumber has been included to the family of preprocessing tools.

Scientific Software - Peer-reviewed - Python
Published by paucablop over 2 years ago

chemotools - v0.0.14

Whats new?

✨ RangeCutByIndex has been included to the family of preprocessing tools.

Scientific Software - Peer-reviewed - Python
Published by paucablop over 2 years ago

chemotools - v0.0.13

What is new?

✨ Add new preprocessing Step ✨ Unify naming of scalers

Scientific Software - Peer-reviewed - Python
Published by paucablop over 2 years ago

chemotools - v0.0.12

What is new? ✨ Fix bug in norris williams derivative 💪 Increased test coverage

Scientific Software - Peer-reviewed - Python
Published by paucablop over 2 years ago

chemotools - v0.0.11

Whats new? ✨ Welcome the new preprocessing technique SubtractReference()!! to subtract a reference spectra ✨ Use list to specify the indices in Splines and Polynomial baselines corrections ✨ New functionality in the Polynomial baseline correction, when no input is specified, use the entire spectrum (Detrend the spectra)!

Scientific Software - Peer-reviewed - Python
Published by paucablop over 2 years ago

chemotools - v0.0.10

Scientific Software - Peer-reviewed - Python
Published by paucablop over 2 years ago

chemotools - v0.0.9

Scientific Software - Peer-reviewed - Python
Published by paucablop over 2 years ago

chemotools - v0.0.8

Scientific Software - Peer-reviewed - Python
Published by paucablop over 2 years ago

chemotools - v0.0.7

Scientific Software - Peer-reviewed - Python
Published by paucablop over 2 years ago

chemotools - v0.0.6

Scientific Software - Peer-reviewed - Python
Published by paucablop over 2 years ago

chemotools - v0.0.5

Scientific Software - Peer-reviewed - Python
Published by paucablop over 2 years ago

chemotools - v0.0.4

Scientific Software - Peer-reviewed - Python
Published by paucablop over 2 years ago

chemotools - v0.0.3

Scientific Software - Peer-reviewed - Python
Published by paucablop over 2 years ago

chemotools - v0.0.2

Scientific Software - Peer-reviewed - Python
Published by paucablop over 2 years ago

chemotools - v0.0.1

Scientific Software - Peer-reviewed - Python
Published by paucablop over 2 years ago