sshojiro commented 6 years ago

Two major indicators, IND and ROD, are added in this update to determine the number of components. Both indicators are introduced in the reference [1]. Though these indicators may not fit in 2D imaging, the indicators are still important when it comes to analyses of e.g. infrared or Raman spectra.

I also added an example notebook with ShootOut2002 from Eigenvector's site.

Note This udpate is derived from the 0.3.X branch.

[1] D. Tefera; et al. Ind. Eng. Chem. Res. 2017 vol: 56 pp: 10756-10769

codecov[bot] commented 6 years ago

Codecov Report

Merging #5 into master will increase coverage by 1.71%. The diff coverage is 94.57%.

@@            Coverage Diff             @@
##           master       #5      +/-   ##
==========================================
+ Coverage   95.43%   97.14%   +1.71%     
==========================================
  Files           9        9              
  Lines         372     1262     +890     
==========================================
+ Hits          355     1226     +871     
- Misses         17       36      +19

Impacted Files	Coverage Δ
pymcr/tests/test_mcr.py	`100% <100%> (ø)`	:arrow_up:
pymcr/tests/test_constraints.py	`100% <100%> (ø)`	:arrow_up:
pymcr/metrics.py	`34.78% <28.57%> (-65.22%)`	:arrow_down:
pymcr/mcr.py	`93.56% <88.88%> (+5.28%)`	:arrow_up:
pymcr/constraints.py	`97.95% <97.77%> (-2.05%)`	:arrow_down:

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sshojiro commented 6 years ago

I meant to make PR from my master branch. Sorry for the inconvenience and let me make PR again.

usnistgov / pyMCR

Add new two indicators #5

Codecov Report