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Perten cereals NIR

perten · NIR

Perten cereals NIR. v2.0 standardized NIRS package: 1 spectral source(s), 2 declared target(s). Auto-generated from dataset_card.json (verify before publication).

nirv2perten
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Private dataset. Full metadata and metrics are shown, but the bytes are not redistributed here — exporting the data requires a Dataverse token. The identity card carries no spectra, only descriptive statistics.
450
samples
141
wavelengths
1
sources
2
targets
12
metadata
NIR
family

Dataset property explorer

Mean profile risk0.45
Highest axisDistance à la référence · 1.00
Diagnostics8
Sources profiled1
Perten cereals NIR property profile0.250.50.751integritynoiseartefactsbaselinePCA outliersreferencerepeatabilitystructurePerten cereals NIR profileintegrity: 0.00noise: 0.02artefacts: 0.02baseline: 1.00PCA outliers: 0.54reference: 1.00repeatability: 0.00structure: 1.00Perten cereals …0 center · 1 outer ring · outward = stronger anomaly / heterogeneity signal

Profile axes

Intégrité0.00
Artefacts locaux0.02
Bruit0.02
Outliers PCA0.54
Distance à la référence1.00
Répétabilité0.00
Baseline / forme1.00
Structure multi-régimes1.00
Diagnostic hypotheses00.250.50.751hypothesis scoreSpectre hors domaine valideSpectre hors domaine valide: 0.750.75Fond différentFond différent: 0.750.75Erreur calibration / référenc…Erreur calibration / référence blanche: 0.650.65Mélange feuille + fondMélange feuille + fond: 0.600.60Dataset multi-régimesDataset multi-régimes: 0.570.57Différence de sonde / géométr…Différence de sonde / géométrie: 0.490.49Splice / raccord détecteursSplice / raccord détecteurs: 0.450.45Signature VERA25-likeSignature VERA25-like: 0.410.41
DiagnosticScoreForceSignauxInterprétation probable
Spectre hors domaine valideX0.75forteRMS/SAM référence 1.00, Structure PCA 1.00, artefacts faibles 0.98Variété, espèce, lot ou condition différente mais physiquement plausible.
Fond différentX0.75forteBaseline/mean/area 1.00, RMS/SAM référence 1.00, Mahalanobis / T2 0.54Effet systématique du support, blanc/noir, transflectance ou environnement de mesure.
Erreur calibration / référence blancheX0.65moyenneBaseline/mean/area 1.00, RMS/SAM référence 1.00, Mahalanobis / T2 0.54Décalage systématique entre campagnes, instruments ou référence blanche.
Mélange feuille + fondX0.60moyenneBaseline/mean/area 1.00, RMS/SAM référence 1.00, Mahalanobis / T2 0.54Couverture partielle du spot; contribution du fond ou du support.
Dataset multi-régimesX0.57moyenneStructure PCA 1.00, RMS/SAM référence 1.00, Mahalanobis / T2 0.54Mélange de campagnes, opérateurs, lots, setups ou sous-populations spectrales.
Différence de sonde / géométrieX0.49moyenneBaseline/mean/area 1.00, RMS/SAM référence 1.00, Mahalanobis / T2 0.54Modification de l'illumination, collecte, angle ou distance sonde-échantillon.
Splice / raccord détecteursX0.45moyenneRMS/SAM référence 1.00, SNR non dégradé 1.00, PCA Q 0.53Rupture aux jonctions de détecteurs, calibration locale ou sonde différente.
Signature VERA25-likeX0.41faibleRMS/SAM référence 1.00, Mahalanobis / T2 0.54, PCA Q 0.53Combinaison possible changement de sonde + splice, amplifiée par géométrie, fond ou calibration.

Spectral sources

Perten NIR spectra

X · NIR · Perten DA7200/DA72xx/DA7440/DA7250/DA7300, as available by sample
Perten NIR spectra spectra0.00.20.40.60.81.08001,0001,2001,4001,6001,800q05-q95 envelopeq25-q75 envelopemedian spectrummedianq25–q75q05–q95wavelength / nm950nm — median 0.1589 (q25–q75 0.126–0.1984)955nm — median 0.1636 (q25–q75 0.1287–0.2022)960nm — median 0.1686 (q25–q75 0.1341–0.2072)965nm — median 0.1745 (q25–q75 0.1394–0.2117)970nm — median 0.1798 (q25–q75 0.1441–0.2194)975nm — median 0.1845 (q25–q75 0.1506–0.2261)980nm — median 0.1909 (q25–q75 0.1546–0.2308)985nm — median 0.1948 (q25–q75 0.1576–0.2334)990nm — median 0.1972 (q25–q75 0.1592–0.2347)995nm — median 0.1976 (q25–q75 0.1597–0.2357)1,000nm — median 0.1968 (q25–q75 0.1592–0.2348)1,005nm — median 0.1959 (q25–q75 0.1582–0.2337)1,010nm — median 0.1941 (q25–q75 0.1567–0.2326)1,015nm — median 0.1918 (q25–q75 0.1547–0.2312)1,020nm — median 0.1891 (q25–q75 0.1526–0.2283)1,025nm — median 0.1865 (q25–q75 0.1498–0.225)1,030nm — median 0.1835 (q25–q75 0.1472–0.2217)1,035nm — median 0.1802 (q25–q75 0.1444–0.2185)1,040nm — median 0.1776 (q25–q75 0.1419–0.2158)1,045nm — median 0.175 (q25–q75 0.1397–0.2126)1,050nm — median 0.1722 (q25–q75 0.1376–0.2096)1,055nm — median 0.1693 (q25–q75 0.1356–0.2066)1,060nm — median 0.167 (q25–q75 0.1328–0.2037)1,065nm — median 0.1642 (q25–q75 0.1306–0.2005)1,070nm — median 0.1616 (q25–q75 0.1287–0.1983)1,075nm — median 0.1592 (q25–q75 0.1267–0.1955)1,080nm — median 0.1574 (q25–q75 0.1251–0.1938)1,085nm — median 0.1559 (q25–q75 0.1237–0.192)1,090nm — median 0.1544 (q25–q75 0.1225–0.1906)1,095nm — median 0.1534 (q25–q75 0.1219–0.1898)1,100nm — median 0.153 (q25–q75 0.1214–0.189)1,105nm — median 0.1524 (q25–q75 0.1209–0.1882)1,110nm — median 0.1522 (q25–q75 0.1208–0.1879)1,115nm — median 0.1528 (q25–q75 0.1212–0.1887)1,120nm — median 0.1543 (q25–q75 0.1224–0.1903)1,125nm — median 0.1574 (q25–q75 0.1253–0.1946)1,130nm — median 0.1642 (q25–q75 0.1309–0.2023)1,135nm — median 0.1755 (q25–q75 0.139–0.2136)1,140nm — median 0.1897 (q25–q75 0.1517–0.2288)1,145nm — median 0.206 (q25–q75 0.1657–0.246)1,150nm — median 0.2213 (q25–q75 0.1792–0.2645)1,155nm — median 0.2381 (q25–q75 0.1918–0.2837)1,160nm — median 0.2549 (q25–q75 0.2011–0.3011)1,165nm — median 0.2668 (q25–q75 0.2108–0.3173)1,170nm — median 0.2779 (q25–q75 0.2198–0.3319)1,175nm — median 0.2894 (q25–q75 0.229–0.3439)1,180nm — median 0.2999 (q25–q75 0.2368–0.3549)1,185nm — median 0.3092 (q25–q75 0.2423–0.3639)1,190nm — median 0.3183 (q25–q75 0.2482–0.3738)1,195nm — median 0.3242 (q25–q75 0.2519–0.3806)1,200nm — median 0.3265 (q25–q75 0.2544–0.3841)1,205nm — median 0.3267 (q25–q75 0.2546–0.3837)1,210nm — median 0.3249 (q25–q75 0.2526–0.3804)1,215nm — median 0.3194 (q25–q75 0.2483–0.3737)1,220nm — median 0.3112 (q25–q75 0.2435–0.3649)1,225nm — median 0.3028 (q25–q75 0.2378–0.3555)1,230nm — median 0.2947 (q25–q75 0.2326–0.347)1,235nm — median 0.2885 (q25–q75 0.2277–0.3403)1,240nm — median 0.2829 (q25–q75 0.2235–0.3345)1,245nm — median 0.2788 (q25–q75 0.2207–0.33)1,250nm — median 0.2759 (q25–q75 0.2185–0.3267)1,255nm — median 0.2737 (q25–q75 0.2169–0.3243)1,260nm — median 0.2719 (q25–q75 0.2152–0.3223)1,265nm — median 0.2704 (q25–q75 0.2143–0.321)1,270nm — median 0.2691 (q25–q75 0.2131–0.3194)1,275nm — median 0.2677 (q25–q75 0.212–0.3181)1,280nm — median 0.2659 (q25–q75 0.2106–0.3162)1,285nm — median 0.2641 (q25–q75 0.2091–0.3141)1,290nm — median 0.2625 (q25–q75 0.208–0.3121)1,295nm — median 0.2614 (q25–q75 0.2072–0.311)1,305nm — median 0.262 (q25–q75 0.2079–0.3126)1,310nm — median 0.2648 (q25–q75 0.2102–0.3162)1,315nm — median 0.27 (q25–q75 0.2144–0.3212)1,320nm — median 0.276 (q25–q75 0.2177–0.3282)1,325nm — median 0.2839 (q25–q75 0.2224–0.3366)1,330nm — median 0.294 (q25–q75 0.2298–0.3475)1,335nm — median 0.3058 (q25–q75 0.2382–0.3612)1,340nm — median 0.3187 (q25–q75 0.2474–0.375)1,345nm — median 0.3318 (q25–q75 0.256–0.3887)1,350nm — median 0.3444 (q25–q75 0.2643–0.402)1,355nm — median 0.357 (q25–q75 0.2728–0.4152)1,360nm — median 0.3681 (q25–q75 0.281–0.4281)1,365nm — median 0.3794 (q25–q75 0.2882–0.4418)1,370nm — median 0.3903 (q25–q75 0.2949–0.4527)1,375nm — median 0.401 (q25–q75 0.3011–0.4621)1,380nm — median 0.4124 (q25–q75 0.3088–0.4753)1,385nm — median 0.4264 (q25–q75 0.3189–0.4948)1,390nm — median 0.4437 (q25–q75 0.334–0.5155)1,395nm — median 0.465 (q25–q75 0.3493–0.5412)1,400nm — median 0.4899 (q25–q75 0.3671–0.5677)1,405nm — median 0.5182 (q25–q75 0.3892–0.5976)1,410nm — median 0.5469 (q25–q75 0.4052–0.6277)1,415nm — median 0.5779 (q25–q75 0.4194–0.6571)1,420nm — median 0.6025 (q25–q75 0.438–0.6834)1,425nm — median 0.6245 (q25–q75 0.4539–0.704)1,430nm — median 0.6421 (q25–q75 0.4669–0.7203)1,435nm — median 0.6524 (q25–q75 0.4755–0.7312)1,440nm — median 0.6609 (q25–q75 0.4804–0.7399)1,445nm — median 0.6663 (q25–q75 0.4827–0.7465)1,450nm — median 0.6704 (q25–q75 0.4836–0.7495)1,455nm — median 0.6741 (q25–q75 0.4845–0.7518)1,460nm — median 0.6754 (q25–q75 0.4858–0.7535)1,465nm — median 0.6768 (q25–q75 0.4861–0.7547)1,470nm — median 0.6756 (q25–q75 0.4856–0.7548)1,475nm — median 0.6738 (q25–q75 0.4843–0.7541)1,480nm — median 0.6721 (q25–q75 0.4806–0.752)1,485nm — median 0.6696 (q25–q75 0.4761–0.7492)1,490nm — median 0.6664 (q25–q75 0.4712–0.7465)1,495nm — median 0.6632 (q25–q75 0.4672–0.7432)1,500nm — median 0.6597 (q25–q75 0.4624–0.7394)1,505nm — median 0.6557 (q25–q75 0.4569–0.7342)1,510nm — median 0.6522 (q25–q75 0.4521–0.7305)1,515nm — median 0.6478 (q25–q75 0.4468–0.7275)1,520nm — median 0.6447 (q25–q75 0.4422–0.7245)1,525nm — median 0.641 (q25–q75 0.4376–0.7222)1,530nm — median 0.6383 (q25–q75 0.4345–0.7201)1,535nm — median 0.6361 (q25–q75 0.4327–0.7179)1,540nm — median 0.6338 (q25–q75 0.4315–0.7153)1,545nm — median 0.632 (q25–q75 0.4304–0.7138)1,550nm — median 0.6293 (q25–q75 0.429–0.7119)1,555nm — median 0.6285 (q25–q75 0.4267–0.7099)1,560nm — median 0.6267 (q25–q75 0.4249–0.7074)1,565nm — median 0.6257 (q25–q75 0.4236–0.7057)1,570nm — median 0.6235 (q25–q75 0.4221–0.7038)1,575nm — median 0.621 (q25–q75 0.4207–0.7014)1,580nm — median 0.6179 (q25–q75 0.4189–0.6988)1,585nm — median 0.6146 (q25–q75 0.4166–0.6951)1,590nm — median 0.611 (q25–q75 0.414–0.6914)1,595nm — median 0.6067 (q25–q75 0.4109–0.6863)1,600nm — median 0.6014 (q25–q75 0.4074–0.6812)1,605nm — median 0.5959 (q25–q75 0.4041–0.6753)1,610nm — median 0.5901 (q25–q75 0.4006–0.67)1,615nm — median 0.5845 (q25–q75 0.3973–0.6654)1,620nm — median 0.579 (q25–q75 0.3947–0.6607)1,625nm — median 0.5739 (q25–q75 0.3922–0.6556)1,630nm — median 0.5691 (q25–q75 0.39–0.6499)1,635nm — median 0.5648 (q25–q75 0.3879–0.6454)1,640nm — median 0.5607 (q25–q75 0.3861–0.6412)1,645nm — median 0.5572 (q25–q75 0.3846–0.6376)1,650nm — median 0.5547 (q25–q75 0.3834–0.6339)

Sampling

Wavelengths141
Axis range950–1,650 nm
Mean spacing5 nm
Griduniform
Observations450

Signal & quality

Value range-0.0772 – 0.927
Mean range0.157 – 0.641
Mean level0.372
Area260.5
PTP0.4837
Noise RMS0.00039461
SNR9.4e+02
SNR dB6e+01 dB
Dynamic range0.484
Smoothness0.001465
Saturated0.0%
X-outliers222

Integrity & artefacts

NaN ratio0.00%
Inf count0
Zero ratio0.00%
Spike count12
Spike rate0.02%
Jump count2
Jump rate0.00%
Clip fraction0.00%

Shape & reference

Baseline slope0.55207
Curvature RMS0.0015811
D1 RMS0.0088408
RMS to mean0.086942
RMS p950.17731
SAM to mean0.047566
SAM p950.19474
Affine offset p950.14504
Affine gain p95 Δ0.50882
Affine residual p950.014939
Xcorr lag p950

Outliers & repeatability

PCA Q p95/median4.3
Hotelling T2 p95/median4.4
Mahalanobis H p95/median2.1
Repeat groups0

Dimensionality (PCA)

Effective rank1.4
PCs → 95% var2
PCs → 99% var2
Top-10 cum. var100.0%
Computed metric scores 29worst 1.00
FamilleMétrique calculéeValeurScoreNiveauInterprétation datasetCauses typiquesCalcul / scoring
Intégrité des donnéesNaN ratiointegrity.nan_ratio0%0.00faibleSpectre completErreur acquisition/exportcount(isnan(X)) / X.sizealert = min(1, nan_ratio / 0.05)
Intégrité des donnéesInf countintegrity.inf_count00.00faibleNormalCalculs invalidescount(isinf(X))alert = min(1, inf_count / 1)
Intégrité des donnéesZero ratiointegrity.zero_ratio0%0.00faibleNormalExport, saturationcount(X == 0) / count(finite X)alert = min(1, zero_ratio / 0.05)
Amplitude globaleMean reflectanceamplitude.mean_reflectance0.371951.00fortValeur atypique: Trop clair / fond visible ou Trop sombreFond, géométriemean(X finite)alert reuses baseline/shape drift because absolute reflectance ranges are technology-dependent
Amplitude globaleArea under curveamplitude.area_under_curve260.491.00fortValeur atypique: Différence d'éclairement ou NormalDistance sondetrapezoid(mean_spectrum, spectral_axis)alert reuses baseline/shape drift because area scale depends on axis and units
Amplitude globalePeak-to-peak (PTP)amplitude.peak_to_peak0.483660.00faibleVariabilité forteSaturationmax(mean_spectrum) - min(mean_spectrum)alert increases when dynamic range is abnormally flat
Amplitude globaleVarianceamplitude.variance0.0420520.00faibleNormal ou hétérogèneMauvais contactvar(X finite)alert increases when variance/dynamic range is abnormally flat
BruitNoise RMSnoise.noise_rms0.000394610.02faibleStableLampe, détecteurmedian MAD(second derivative) * 1.4826 / sqrt(6)alert = noise_rms / signal_scale, saturated at 5%
BruitSNRnoise.snr942.810.00faibleBon signalAcquisitionmean(abs(X)) / noise_rmsalert decreases with SNR dB; >=40 dB is treated as low alert
BruitBandwise SNRnoise.bandwise_snr_min373.310.00faibleZone fiableDétecteurmin(abs(mean_spectrum) / local second-derivative noise)alert decreases with worst-band SNR dB; >=35 dB is treated as low alert
Artefacts locauxSpike countartefacts.spike_count120.02faibleSpectre propreCosmic rays, splicecount robust outliers in second derivativealert follows spike_rate, saturated at 1%
Artefacts locauxSpike rateartefacts.spike_rate0.0192%0.02faibleNormalInterpolationspike_count / (n_samples * (n_features - 2))alert = min(1, spike_rate / 0.01)
Artefacts locauxJump countartefacts.jump_count20.00faibleContinuSplicecount robust outliers in first derivativealert follows jump_rate, saturated at 1%
Artefacts locauxJump rateartefacts.jump_rate0.00317%0.00faibleNormalCalibrationjump_count / (n_samples * (n_features - 1))alert = min(1, jump_rate / 0.01)
Artefacts locauxClip fractionartefacts.clip_fraction0.00315%0.00faibleNormalDétecteur saturéfraction of finite cells equal to repeated min/max extremaalert = min(1, clip_fraction / 0.01)
Forme spectraleBaseline slopeshape.baseline_slope0.552071.00fortDériveÉclairementlinear slope of mean_spectrum over normalized axisalert = abs(slope / signal_scale), saturated at 0.5
Forme spectraleCurvature RMSshape.curvature_rms0.00158110.33faibleLisseFond, splicemedian RMS(second derivative per spectrum)alert = curvature_rms / signal_scale, saturated at 1%
Forme spectraleD1 RMSshape.d1_rms0.00884080.37faiblePlatBiologie ou artefactmedian RMS(first derivative per spectrum)alert = d1_rms / signal_scale, saturated at 5%
Outliers multivariésPCA Q (SPE)outliers.pca_q_ratio4.2560.53moyenSpectre atypiqueArtefact, mélangep95(Q/SPE residual) / median(Q/SPE residual)alert = min(1, pca_q_ratio / 8)
Outliers multivariésHotelling T²outliers.hotelling_t2_ratio4.3530.54moyenExtrême mais cohérentVariabilité naturellep95(Hotelling T2) / median(Hotelling T2)alert = min(1, hotelling_t2_ratio / 8)
Outliers multivariésMahalanobis Houtliers.mahalanobis_h_ratio2.08640.52moyenOutlier globalDomaine différentp95(sqrt(T2)) / median(sqrt(T2))alert = min(1, mahalanobis_h_ratio / 4)
Comparaison à référenceRMS to mean spectrumreference.rms_to_mean_spectrum_p950.177311.00fortSpectre différentDomain shiftp95 RMS distance to dataset mean spectrumalert = RMS_p95 / signal_scale, saturated at 25%
Comparaison à référenceSpectral Angle Mapper (SAM)reference.sam_to_mean_spectrum_p950.194740.56moyenForme différenteFond, géométriep95 spectral angle to dataset mean spectrumalert = min(1, SAM_p95 / 0.35 rad)
RépétabilitéRMS intra-IDrepeatability.rms_intra_id0.00faibleStablePositionnementmedian RMS distance to repeated-sample centroidalert = RMS_intra_ID / signal_scale, saturated at 10%
RépétabilitéSAM intra-IDrepeatability.sam_intra_id0.00faibleStableAcquisitionmedian SAM to repeated-sample centroidalert = min(1, SAM_intra_ID / 0.15 rad)
RépétabilitéCV intra-IDrepeatability.cv_intra_id0.00faibleStableOpérateurmedian within-ID band CValert = min(1, CV_intra_ID / 0.25)
Structure du datasetPCA score densitystructure.pca_score_density11.2451.00fortSous-populationsLots différents1 / median kNN distance in PCA score spacealert follows density_cv/profile structure complexity, not raw density alone
Structure du datasetLocal Outlier Factor (LOF)structure.local_outlier_factor_p953.79041.00fortSpectre isoléCas raresp95 approximate LOF from PCA-score kNN distancesalert = min(1, max(0, LOF_p95 - 1) / 2)
Structure du datasetIsolation Forest scorestructure.isolation_forest_score_p950.618361.00fortSpectre atypiqueDiverses causesp95 IsolationForest anomaly score on PCA scoresalert follows structure complexity; raw score is implementation-dependent
X PCA score plot-4-2024-1012PC1 -1.653 · PC2 0.2273PC1 -1.651 · PC2 0.1818PC1 -1.693 · PC2 0.1623PC1 -1.675 · PC2 0.2442PC1 -1.45 · PC2 0.2279PC1 -1.5 · PC2 0.2824PC1 -1.269 · PC2 0.2877PC1 -1.209 · PC2 0.385PC1 -1.415 · PC2 0.2436PC1 -1.37 · PC2 0.4694PC1 -1.647 · PC2 -0.004109PC1 -1.651 · PC2 -0.01262PC1 -1.399 · PC2 0.1747PC1 -1.552 · PC2 0.04199PC1 -1.454 · PC2 0.1198PC1 -1.677 · PC2 -0.02171PC1 -1.437 · PC2 -0.05733PC1 -1.594 · PC2 0.2306PC1 -1.664 · PC2 -0.08422PC1 -1.506 · PC2 0.02008PC1 -1.621 · PC2 0.1657PC1 -1.481 · PC2 0.00898PC1 -1.335 · PC2 0.1664PC1 -1.369 · PC2 -0.0434PC1 -1.631 · PC2 -0.02108PC1 -1.524 · PC2 -0.01953PC1 -1.223 · PC2 0.8162PC1 -0.8884 · PC2 0.6012PC1 -1.894 · PC2 -0.02356PC1 -1.811 · PC2 0.01371PC1 -1.88 · PC2 -0.05751PC1 -2.032 · PC2 -0.08805PC1 -2.104 · PC2 -0.1134PC1 -1.994 · PC2 -0.01782PC1 -2.09 · PC2 -0.2817PC1 -2.139 · PC2 -0.2064PC1 -2.082 · PC2 -0.1703PC1 -2.115 · PC2 -0.1373PC1 -1.777 · PC2 0.2563PC1 -1.741 · PC2 0.149PC1 -1.58 · PC2 0.6255PC1 -2.125 · PC2 0.08069PC1 -0.9924 · PC2 0.2356PC1 -0.74 · PC2 0.06741PC1 -1.19 · PC2 0.3316PC1 -1.503 · PC2 0.2976PC1 -1.292 · PC2 0.5625PC1 -1.17 · PC2 0.3747PC1 -1.242 · PC2 0.06678PC1 -0.9431 · PC2 0.4201PC1 1.135 · PC2 -0.3475PC1 1.466 · PC2 -0.2839PC1 0.7638 · PC2 -0.3902PC1 1.215 · PC2 -0.2704PC1 1.157 · PC2 -0.3824PC1 0.7748 · PC2 -0.3323PC1 -1.311 · PC2 -0.2806PC1 0.1411 · PC2 1.162PC1 -0.0541 · PC2 1.293PC1 0.4461 · PC2 1.629PC1 0.1746 · PC2 1.25PC1 -0.07461 · PC2 1.261PC1 0.06824 · PC2 1.308PC1 0.8593 · PC2 1.738PC1 0.4169 · PC2 1.405PC1 -1.423 · PC2 0.2905PC1 -1.473 · PC2 0.2216PC1 -1.424 · PC2 0.2665PC1 -1.497 · PC2 0.3012PC1 -1.495 · PC2 0.1761PC1 -1.753 · PC2 0.1554PC1 -1.417 · PC2 0.1703PC1 -1.611 · PC2 0.1434PC1 -1.45 · PC2 0.1687PC1 -1.762 · PC2 0.03535PC1 -1.739 · PC2 0.1981PC1 -1.687 · PC2 0.1903PC1 -1.702 · PC2 0.178PC1 -1.794 · PC2 0.1596PC1 -1.611 · PC2 0.2938PC1 -1.451 · PC2 0.3183PC1 -1.56 · PC2 -0.03624PC1 -1.714 · PC2 0.3862PC1 -1.508 · PC2 -0.004243PC1 -1.534 · PC2 0.1425PC1 -1.721 · PC2 0.1844PC1 -1.737 · PC2 -0.02992PC1 -1.522 · PC2 0.3559PC1 -1.95 · PC2 0.2275PC1 -1.872 · PC2 -0.0136PC1 -1.628 · PC2 -0.02208PC1 -1.612 · PC2 -0.01404PC1 -1.701 · PC2 0.08682PC1 -1.432 · PC2 -0.01649PC1 -1.415 · PC2 0.05244PC1 -1.444 · PC2 0.01896PC1 -1.32 · PC2 -0.01625PC1 -1.677 · PC2 -0.03422PC1 -1.722 · PC2 -0.1672PC1 -1.118 · PC2 0.4906PC1 -1.464 · PC2 0.4356PC1 -1.423 · PC2 0.7465PC1 -1.344 · PC2 0.381PC1 -1.196 · PC2 0.8121PC1 -1.308 · PC2 0.5883PC1 -1.959 · PC2 -0.1465PC1 -2.069 · PC2 -0.1768PC1 -2.279 · PC2 -0.1324PC1 -2.075 · PC2 -0.04601PC1 -1.658 · PC2 0.4082PC1 -1.609 · PC2 0.2986PC1 -1.865 · PC2 0.3132PC1 -1.847 · PC2 0.3926PC1 -1.755 · PC2 0.125PC1 -1.444 · PC2 0.6192PC1 -1.663 · PC2 0.4103PC1 0.5214 · PC2 -0.2756PC1 1.589 · PC2 -0.2627PC1 1.394 · PC2 -0.268PC1 1.439 · PC2 -0.2597PC1 1.236 · PC2 -0.1947PC1 1.231 · PC2 -0.174PC1 0.4301 · PC2 -0.2207PC1 1.119 · PC2 -0.1159PC1 0.6597 · PC2 -0.3504PC1 0.9787 · PC2 -0.2993PC1 1.117 · PC2 -0.2524PC1 1.152 · PC2 -0.2424PC1 0.2912 · PC2 -0.3997PC1 0.9458 · PC2 -0.343PC1 0.6705 · PC2 -0.3974PC1 -0.1957 · PC2 -0.09197PC1 0.5576 · PC2 0.01831PC1 -0.3388 · PC2 1.251PC1 -1.43 · PC2 0.2675PC1 -1.558 · PC2 0.2014PC1 -1.555 · PC2 0.2467PC1 -1.385 · PC2 0.3247PC1 -1.606 · PC2 0.45PC1 -1.355 · PC2 0.5679PC1 -0.8771 · PC2 0.4296PC1 -0.9546 · PC2 0.3801PC1 -0.8565 · PC2 0.3869PC1 -0.6549 · PC2 0.4526PC1 -0.7895 · PC2 0.3806PC1 -0.8391 · PC2 0.7665PC1 -1.074 · PC2 0.7748PC1 -0.6731 · PC2 0.9148PC1 -1.053 · PC2 0.7706PC1 -1.103 · PC2 0.7645PC1 0.2628 · PC2 -0.119PC1 0.1577 · PC2 -0.05861PC1 -0.4465 · PC2 -0.01875PC1 0.8411 · PC2 0.06068PC1 -0.8054 · PC2 0.02377PC1 -0.2941 · PC2 -0.2398PC1 0.6906 · PC2 0.04707PC1 0.457 · PC2 -0.1531PC1 0.1341 · PC2 -0.1072PC1 -0.03013 · PC2 -0.2024PC1 0.1904 · PC2 0.05351PC1 0.7959 · PC2 0.03653PC1 -0.249 · PC2 -0.2566PC1 0.3021 · PC2 0.03804PC1 0.2394 · PC2 -0.04869PC1 -1.094 · PC2 -0.3278PC1 0.5297 · PC2 -0.1527PC1 -0.3372 · PC2 -0.2079PC1 -0.4052 · PC2 -0.11PC1 0.04936 · PC2 -0.289PC1 0.4053 · PC2 -0.2911PC1 0.6868 · PC2 -0.2752PC1 0.7253 · PC2 -0.0944PC1 0.7933 · PC2 0.07896PC1 0.9559 · PC2 0.6405PC1 1.455 · PC2 0.6866PC1 2.014 · PC2 0.2301PC1 0.5952 · PC2 0.08758PC1 0.6511 · PC2 0.2294PC1 -1.106 · PC2 -0.07585PC1 -0.09801 · PC2 -0.1346PC1 1.058 · PC2 0.05394PC1 0.1079 · PC2 -0.07922PC1 -0.5517 · PC2 -0.1887PC1 -0.2804 · PC2 -0.03985PC1 -0.3883 · PC2 -0.3075PC1 -0.4334 · PC2 -0.2306PC1 0.1659 · PC2 -0.1034PC1 0.1416 · PC2 -0.09275PC1 0.983 · PC2 -0.1488PC1 0.6915 · PC2 -0.09976PC1 0.6293 · PC2 -0.121PC1 0.6907 · PC2 -0.1217PC1 0.4738 · PC2 -0.1771PC1 0.5662 · PC2 -0.171PC1 0.2332 · PC2 -0.1675PC1 0.2027 · PC2 -0.1676PC1 0.07368 · PC2 -0.1509PC1 0.1165 · PC2 -0.2371PC1 0.5858 · PC2 -0.5176PC1 0.176 · PC2 -0.5297PC1 0.2728 · PC2 -0.4088PC1 -0.4838 · PC2 -0.4006PC1 0.8216 · PC2 -0.3814PC1 0.4651 · PC2 -0.5491PC1 0.2556 · PC2 -0.5605PC1 0.2036 · PC2 -0.2646PC1 0.01052 · PC2 -0.2859PC1 0.7482 · PC2 -0.2887PC1 0.9296 · PC2 -0.1985PC1 0.8633 · PC2 -0.5024PC1 0.4692 · PC2 -0.4115PC1 0.5943 · PC2 -0.2203PC1 -0.2676 · PC2 -0.5486PC1 -0.6549 · PC2 -0.09354PC1 -1.604 · PC2 -0.4183PC1 0.3248 · PC2 -0.5292PC1 0.06547 · PC2 -0.5293PC1 0.1626 · PC2 -0.5141PC1 0.5998 · PC2 -0.3663PC1 1.044 · PC2 -0.3116PC1 0.8225 · PC2 -0.4196PC1 0.3015 · PC2 -0.4444PC1 0.8387 · PC2 -0.4239PC1 -0.9095 · PC2 -0.4278PC1 0.4535 · PC2 0.09579PC1 0.9754 · PC2 0.1408PC1 1.334 · PC2 0.005747PC1 -1.481 · PC2 -0.1909PC1 -0.8586 · PC2 -0.04442PC1 -0.9141 · PC2 -0.08845PC1 0.6246 · PC2 -0.07651PC1 -1.105 · PC2 -0.07655PC1 0.554 · PC2 0.03848PC1 -0.6125 · PC2 0.07898PC1 -0.07657 · PC2 -0.1263PC1 0.3627 · PC2 -0.122PC1 0.2103 · PC2 -0.05318PC1 -0.6978 · PC2 -0.2144PC1 1.598 · PC2 0.3497PC1 0.07558 · PC2 0.04802PC1 0.08411 · PC2 0.03577PC1 -0.3092 · PC2 -0.06935PC1 0.6929 · PC2 -0.07516PC1 1.376 · PC2 0.06668PC1 -0.196 · PC2 -0.01496PC1 1.294 · PC2 0.1371PC1 0.7556 · PC2 0.07915PC1 -0.5005 · PC2 -0.2496PC1 -0.2113 · PC2 -0.2628PC1 1.49 · PC2 0.009546PC1 0.6721 · PC2 0.06204PC1 0.6207 · PC2 0.09255PC1 0.09281 · PC2 -0.1278PC1 0.9468 · PC2 -0.08482PC1 0.4856 · PC2 -0.2024PC1 0.4417 · PC2 -0.05828PC1 0.03707 · PC2 -0.2896PC1 0.118 · PC2 0.01681PC1 0.7748 · PC2 -0.1835PC1 -0.08889 · PC2 -0.3591PC1 1.027 · PC2 0.06282PC1 1.453 · PC2 0.149PC1 0.7356 · PC2 -0.2769PC1 1.113 · PC2 0.5911PC1 1.949 · PC2 1.097PC1 0.4052 · PC2 0.0224PC1 0.3419 · PC2 -0.2016PC1 0.7202 · PC2 0.03861PC1 -0.2806 · PC2 -0.3361PC1 0.2205 · PC2 -0.03026PC1 1.034 · PC2 0.1912PC1 0.5464 · PC2 -0.04341PC1 0.5491 · PC2 -0.005311PC1 0.1056 · PC2 -0.239PC1 0.3939 · PC2 -0.1816PC1 0.8581 · PC2 -0.1141PC1 -0.2228 · PC2 -0.2261PC1 0.06685 · PC2 -0.2454PC1 -0.1127 · PC2 -0.1936PC1 0.6046 · PC2 -0.5032PC1 0.6903 · PC2 -0.4263PC1 0.3497 · PC2 -0.5068PC1 0.1076 · PC2 -0.4383PC1 0.2274 · PC2 -0.02978PC1 -0.2442 · PC2 -0.3647PC1 -0.5293 · PC2 -0.4457PC1 0.2529 · PC2 -0.5404PC1 -0.4382 · PC2 -0.4664PC1 0.1058 · PC2 -0.333PC1 -0.5788 · PC2 -0.5046PC1 -0.004642 · PC2 -0.3581PC1 -1.398 · PC2 -0.6191PC1 -2.532 · PC2 -0.8442PC1 -2.131 · PC2 -0.8193PC1 -3.396 · PC2 -0.9196PC1 -1.866 · PC2 -0.7361PC1 -2.383 · PC2 -0.5327PC1 -2.404 · PC2 -0.7818PC1 -2.592 · PC2 -0.7611PC1 -0.2276 · PC2 -0.5081PC1 0.377 · PC2 -0.0154PC1 0.3728 · PC2 -0.02101PC1 0.9153 · PC2 -0.2264PC1 1.857 · PC2 -0.0378PC1 1.019 · PC2 -0.07964PC1 1.627 · PC2 -0.1462PC1 0.6968 · PC2 -0.2339PC1 1.03 · PC2 -0.2032PC1 1.361 · PC2 -0.06955PC1 0.8598 · PC2 -0.1057PC1 0.4578 · PC2 -0.1656PC1 1.475 · PC2 0.02227PC1 1.867 · PC2 -0.07229PC1 1.437 · PC2 0.01098PC1 0.6595 · PC2 0.2458PC1 1.184 · PC2 -0.1647PC1 1.485 · PC2 -0.1779PC1 -0.2603 · PC2 -0.2633PC1 1.251 · PC2 -0.1356PC1 -0.2948 · PC2 -0.2857PC1 0.3171 · PC2 -0.135PC1 0.692 · PC2 -0.04707PC1 0.7789 · PC2 -0.001858PC1 -0.3808 · PC2 -0.2195PC1 0.02184 · PC2 -0.3772PC1 0.1091 · PC2 -0.3254PC1 0.9593 · PC2 -0.1386PC1 -0.4429 · PC2 -0.4754PC1 -0.2379 · PC2 -0.3964PC1 0.3166 · PC2 -0.3649PC1 1.085 · PC2 -0.3805PC1 0.112 · PC2 -0.1945PC1 -0.428 · PC2 0.1718PC1 1.14 · PC2 -0.3934PC1 -0.4806 · PC2 -0.3581PC1 -0.3785 · PC2 -0.4559PC1 1.288 · PC2 -0.2651PC1 0.9399 · PC2 0.05382PC1 0.2318 · PC2 0.007694PC1 0.6559 · PC2 -0.2297PC1 0.5784 · PC2 -0.08258PC1 1.341 · PC2 0.02656PC1 1.128 · PC2 -0.003059PC1 2.409 · PC2 0.7046PC1 1.887 · PC2 0.454PC1 1.257 · PC2 0.6312PC1 1.677 · PC2 0.4546PC1 2.339 · PC2 0.6129PC1 2.343 · PC2 0.6922PC1 0.2123 · PC2 -0.2138PC1 0.01317 · PC2 -0.2296PC1 0.6635 · PC2 -0.0947PC1 1.994 · PC2 0.4369PC1 2.571 · PC2 0.3004PC1 2.18 · PC2 0.1432PC1 1.547 · PC2 0.2623PC1 1.356 · PC2 0.2941PC1 1.901 · PC2 0.1732PC1 1.837 · PC2 0.3414PC1 1.482 · PC2 -0.1173PC1 2.338 · PC2 0.1893PC1 0.9211 · PC2 -0.2326PC1 1.41 · PC2 0.1137PC1 0.7981 · PC2 -0.2523PC1 1.228 · PC2 -0.1273PC1 1.905 · PC2 -0.005247PC1 1.232 · PC2 -0.07365PC1 1.114 · PC2 0.1191PC1 0.5413 · PC2 -0.1671PC1 0.9811 · PC2 -0.09359PC1 1.126 · PC2 0.1741PC1 0.9101 · PC2 0.1092PC1 1.108 · PC2 0.1534PC1 0.5887 · PC2 0.2715PC1 1.913 · PC2 -0.152PC1 1.384 · PC2 -0.0729PC1 -0.2178 · PC2 -0.3691PC1 0.01094 · PC2 -0.2275PC1 -0.2178 · PC2 -0.3335PC1 0.9021 · PC2 -0.06041PC1 0.04317 · PC2 -0.3113PC1 0.209 · PC2 -0.3559PC1 0.72 · PC2 -0.02021PC1 -0.5942 · PC2 -0.3693PC1 0.7918 · PC2 -0.2439PC1 0.2608 · PC2 -0.2742PC1 0.07834 · PC2 -0.2182PC1 -0.05131 · PC2 -0.3565PC1 0.1539 · PC2 -0.2359PC1 1.099 · PC2 -0.1824PC1 1.011 · PC2 -0.2196PC1 -0.2359 · PC2 -0.378PC1 -0.524 · PC2 -0.4221PC1 0.4852 · PC2 -0.1378PC1 -0.0671 · PC2 -0.2313PC1 0.4204 · PC2 -0.2711PC1 -0.4562 · PC2 -0.4029PC1 0.2092 · PC2 -0.1955PC1 -0.1249 · PC2 -0.2944PC1 -0.7013 · PC2 -0.3977PC1 -0.5811 · PC2 -0.3535PC1 0.5117 · PC2 -0.05115PC1 1.008 · PC2 0.07709PC1 1.333 · PC2 0.02095PC1 1.012 · PC2 0.03835PC1 0.8827 · PC2 0.148PC1 1.138 · PC2 0.2212PC1 1.709 · PC2 -0.07134PC1 1.461 · PC2 -0.01236PC1 1.032 · PC2 0.06403PC1 0.5047 · PC2 0.01983PC1 1.804 · PC2 -0.07267PC1 1.467 · PC2 0.04339PC1 0.8261 · PC2 0.1342PC1 1.151 · PC2 0.233PC1 0.9505 · PC2 0.2104PC1 1.409 · PC2 0.03309PC1 1.047 · PC2 0.07195PC1 0.8648 · PC2 0.08375PC1 1.779 · PC2 -0.05032PC1 1.236 · PC2 0.02396PC1 0.8418 · PC2 0.02751PC1 0.987 · PC2 0.1027PC1 0.7968 · PC2 0.0986PC1 1.182 · PC2 0.1566PC1 0.7919 · PC2 0.119PC1 0.5527 · PC2 0.02406PC1 0.6515 · PC2 0.1304PC1 0.8668 · PC2 0.07215PC1 0.9898 · PC2 0.0564PC1 1.935 · PC2 0.6238PC1 2.15 · PC2 0.6123PC1 -0.1707 · PC2 -0.1337PC1 0.9173 · PC2 -0.2735PC1 2.65 · PC2 0.3554PC1 2.13 · PC2 0.3774PC1 0.8602 · PC2 -0.2268PC1 2.098 · PC2 0.1212PC1 1.863 · PC2 0.09505PC1 1.747 · PC2 0.2503PC1 2.277 · PC2 0.1468PC1 1.415 · PC2 0.3386PC1 1.666 · PC2 0.01477PC1 1.162 · PC2 0.008621PC1 0.3836 · PC2 0.1415PC1 0.6187 · PC2 0.1318PC1 0.2299 · PC2 -0.2713PC1 0.6934 · PC2 0.4397PC1 1.555 · PC2 0.1823PC1 (91.1%)PC2 (8.4%)450 scores
PCA explained variance0%25%50%75%100%PC1: 91.1% (cumulative 91.1%)1PC2: 8.4% (cumulative 99.5%)2PC3: 0.3% (cumulative 99.7%)3PC4: 0.2% (cumulative 99.9%)4PC5: 0.0% (cumulative 100.0%)5PC6: 0.0% (cumulative 100.0%)6PC7: 0.0% (cumulative 100.0%)7PC8: 0.0% (cumulative 100.0%)8PC9: 0.0% (cumulative 100.0%)9PC10: 0.0% (cumulative 100.0%)10cumulative explained variancePC variancecumulativeprincipal component · cumulative (dashed)
X-Y spectral correlation 2
X · Moisture spectral correlation-1-0.500.51absolute correlation envelopesigned correlationabsolute correlation8001,0001,2001,4001,6001,800|r|signed raxis · Pearson correlation scale
X · Protein spectral correlation-1-0.500.51absolute correlation envelopesigned correlationabsolute correlation8001,0001,2001,4001,6001,800|r|signed raxis · Pearson correlation scale
Targetmax |r|axis @ maxmean |r||r| ≥ .5
Moisture0.2889600.130.0%
Protein0.3719500.2430.0%

Metric interpretation reference

Metric catalog 29
FamilleMétriqueCe qu’elle détecteForte valeur =Faible valeur =Causes typiquesCalcul / score
Intégrité des donnéesNaN ratioDonnées manquantesSpectre corrompuSpectre completErreur acquisition/exportcount(isnan(X)) / X.sizealert = min(1, nan_ratio / 0.05)
Intégrité des donnéesInf countValeurs infiniesCorruptionNormalCalculs invalidescount(isinf(X))alert = min(1, inf_count / 1)
Intégrité des donnéesZero ratioColonnes ou cellules nullesSpectre tronquéNormalExport, saturationcount(X == 0) / count(finite X)alert = min(1, zero_ratio / 0.05)
Amplitude globaleMean reflectanceNiveau moyenTrop clair / fond visibleTrop sombreFond, géométriemean(X finite)alert reuses baseline/shape drift because absolute reflectance ranges are technology-dependent
Amplitude globaleArea under curveIntensité globaleDifférence d'éclairementNormalDistance sondetrapezoid(mean_spectrum, spectral_axis)alert reuses baseline/shape drift because area scale depends on axis and units
Amplitude globalePeak-to-peak (PTP)DynamiqueVariabilité forteSpectre platSaturationmax(mean_spectrum) - min(mean_spectrum)alert increases when dynamic range is abnormally flat
Amplitude globaleVarianceVariabilité spectraleNormal ou hétérogèneSpectre platMauvais contactvar(X finite)alert increases when variance/dynamic range is abnormally flat
BruitNoise RMSBruit haute fréquenceBruitéStableLampe, détecteurmedian MAD(second derivative) * 1.4826 / sqrt(6)alert = noise_rms / signal_scale, saturated at 5%
BruitSNRQualité signalBon signalMauvais signalAcquisitionmean(abs(X)) / noise_rmsalert decreases with SNR dB; >=40 dB is treated as low alert
BruitBandwise SNRBruit localiséZone fiableZone problématiqueDétecteurmin(abs(mean_spectrum) / local second-derivative noise)alert decreases with worst-band SNR dB; >=35 dB is treated as low alert
Artefacts locauxSpike countPics étroitsArtefactsSpectre propreCosmic rays, splicecount robust outliers in second derivativealert follows spike_rate, saturated at 1%
Artefacts locauxSpike rateDensité de picsSpectre suspectNormalInterpolationspike_count / (n_samples * (n_features - 2))alert = min(1, spike_rate / 0.01)
Artefacts locauxJump countDiscontinuitésRaccord détecteurContinuSplicecount robust outliers in first derivativealert follows jump_rate, saturated at 1%
Artefacts locauxJump rateFréquence de sautsProblème spectralNormalCalibrationjump_count / (n_samples * (n_features - 1))alert = min(1, jump_rate / 0.01)
Artefacts locauxClip fractionSaturationClippingNormalDétecteur saturéfraction of finite cells equal to repeated min/max extremaalert = min(1, clip_fraction / 0.01)
Forme spectraleBaseline slopePente globaleDériveStableÉclairementlinear slope of mean_spectrum over normalized axisalert = abs(slope / signal_scale), saturated at 0.5
Forme spectraleCurvature RMSCourbureForme inhabituelleLisseFond, splicemedian RMS(second derivative per spectrum)alert = curvature_rms / signal_scale, saturated at 1%
Forme spectraleD1 RMSVariabilité localeSpectre structuréPlatBiologie ou artefactmedian RMS(first derivative per spectrum)alert = d1_rms / signal_scale, saturated at 5%
Outliers multivariésPCA Q (SPE)Non expliqué par PCASpectre atypiqueConformeArtefact, mélangep95(Q/SPE residual) / median(Q/SPE residual)alert = min(1, pca_q_ratio / 8)
Outliers multivariésHotelling T²Extrême dans PCAExtrême mais cohérentCentralVariabilité naturellep95(Hotelling T2) / median(Hotelling T2)alert = min(1, hotelling_t2_ratio / 8)
Outliers multivariésMahalanobis HDistance au nuageOutlier globalPopulation normaleDomaine différentp95(sqrt(T2)) / median(sqrt(T2))alert = min(1, mahalanobis_h_ratio / 4)
Comparaison à référenceRMS to mean spectrumDistance moyenneSpectre différentTypiqueDomain shiftp95 RMS distance to dataset mean spectrumalert = RMS_p95 / signal_scale, saturated at 25%
Comparaison à référenceSpectral Angle Mapper (SAM)Différence de formeForme différenteSimilaireFond, géométriep95 spectral angle to dataset mean spectrumalert = min(1, SAM_p95 / 0.35 rad)
RépétabilitéRMS intra-IDReproductibilitéMauvaise répétabilitéStablePositionnementmedian RMS distance to repeated-sample centroidalert = RMS_intra_ID / signal_scale, saturated at 10%
RépétabilitéSAM intra-IDVariation de formeInstableStableAcquisitionmedian SAM to repeated-sample centroidalert = min(1, SAM_intra_ID / 0.15 rad)
RépétabilitéCV intra-IDVariabilité interneMauvais contrôleStableOpérateurmedian within-ID band CValert = min(1, CV_intra_ID / 0.25)
Structure du datasetPCA score densityClustersSous-populationsHomogèneLots différents1 / median kNN distance in PCA score spacealert follows density_cv/profile structure complexity, not raw density alone
Structure du datasetLocal Outlier Factor (LOF)Anomalie localeSpectre isoléPopulation normaleCas raresp95 approximate LOF from PCA-score kNN distancesalert = min(1, max(0, LOF_p95 - 1) / 2)
Structure du datasetIsolation Forest scoreAnomalie globaleSpectre atypiqueNormalDiverses causesp95 IsolationForest anomaly score on PCA scoresalert follows structure complexity; raw score is implementation-dependent
Technology-specific extensions
TechnologieAdaptations / métriquesAnomalies cibléesCommentaire pratique
UV-Vis 300-1000 nmBaseline, pente globale, dérive aux bords 300-350 et 900-1000; métriques par zonesLumière parasite, mauvais blanc, saturation, faible signal aux extrémitésLes bords sont souvent instables; calculer aussi des scores edge/middle.
UV-Vis 300-1000 nmSaturation / clipping proche absorbance max ou réflectance maxSignal écrêtéTrès important si absorption forte.
UV-Vis 300-1000 nmRed-edge, position de maximum, ratios de bandes si végétalDécalage biologique ou artefact optiqueAide à distinguer changement réel et problème d'acquisition.
UV-Vis 300-1000 nmSmoothness / roughness indexBruit haute fréquenceSouvent plus informatif que le SNR seul.
MIR / ATR-FTIRATR contact quality index: intensité globale, aire totale, profondeur des bandes clésMauvais contact cristal-échantillonCrucial: beaucoup d'anomalies viennent du contact ATR.
MIR / ATR-FTIRCO2 / H2O atmospheric bandsMauvaise correction atmosphériquePics parasites fréquents.
MIR / ATR-FTIRBaseline curvature / rubber-band residualDiffusion, contact, dérive baselineTrès utile avant PCA.
MIR / ATR-FTIRPeak position shiftMauvais alignement spectral / calibrationImportant en FTIR car de petits shifts comptent.
MIR / ATR-FTIRBand area ratios sur bandes connuesSpectre chimiquement incohérentÀ adapter par matrice: polysaccharides, protéines, lipides, etc.
HS-MSTotal Ion Current (TIC), Base Peak Intensity (BPI)Injection faible, ionisation instableÉquivalent MS du niveau global spectral.
HS-MSNombre de pics détectésSpectre pauvre ou trop bruitéTrop peu = mauvais signal; trop = bruit/contamination.
HS-MSMass accuracy / m/z driftProblème calibration masseFondamental en HRMS.
HS-MSRetention time drift si LC/GC-MSDérive chromatographiqueÀ suivre sur standards/QC pools.
HS-MSBlank contamination scoreContaminants / carry-overComparer échantillons vs blancs.
HS-MSInternal standard CVVariabilité instrumentaleTrès robuste si standards disponibles.
HS-MSMissingness par featureInstabilité de détectionCrucial pour filtrer les variables.
Avec répétitionsRMS intra-échantillonRépétabilité globaleApplicable à toutes les technologies.
Avec répétitionsSAM / corrélation intra-échantillonRépétabilité de formeTrès utile pour spectres.
Avec répétitionsCV intra-échantillon par bande / featureRépétabilité localeDétecte les zones instables.
Avec répétitionsICC ou variance componentsPart variance échantillon vs techniqueTrès utile si plusieurs répétitions par sample.
Avec répétitionsDistance au centroïde intra-IDRépétition aberrantePermet de flagger la mauvaise répétition plutôt que le sample entier.
Bug-hunting / supervised audits
Famille de bug potentielMéthodes à ajouterCe que ça détecteÉtat dans l’explorateur
Shift spectral globalCorrélation spectre moyen inter-dataset, DTW, cross-correlation, comparaison positions de picsDécalage en longueur d'onde, mauvais alignement, interpolation différentePartiellement calculé: cross-correlation lag et dispersion des positions de pics vs spectre moyen.
Baseline / offset / gainRégression chaque spectre vs spectre moyen: x = a + b ref + residual; suivi de a, b, RMS résiduelOffset additif, effet multiplicatif, dérive de baselineCalculé dans reference.affine_*.
Mélange de lignes / mauvais appariement X-M-YVérification index, hash des lignes, duplication ID, distance spectrale intra-ID, labels incohérentsLignes mélangées, metadata mal alignées, Y attribué au mauvais spectrePartiellement couvert par répétabilité intra-ID; checks index/hash à ajouter au pipeline canonical.
Fuite d'information / répétitions mal splitéesGroupKFold par sample_id vs StratifiedKFold random; audit des partitions par sample_idPerformance artificiellement bonne due aux répétitionsNécessite splits et benchmark modèle; non calculé par la carte descriptive.
Label bugsÉchantillons proches en X mais Y différents, confident learning, erreurs systématiques FP/FNY inversés, erreurs de saisie, classes ambiguësNécessite Y et/ou modèle; recommandé pour l'explorateur supervisé.
Sous-domaines cachésPCA/UMAP/t-SNE + clustering non supervisé + association avec dataset/Y/date/operatorLots, campagnes, sondes, backgrounds non renseignésPartiellement calculé par structure PCA/LOF; UMAP/t-SNE hors carte statique.
Artefacts localisés inconnusCarte wavelength x dataset: différence moyenne, différence variance, KS par longueur d'ondeRégions spectrales anormales non anticipéesÀ calculer au niveau banque quand plusieurs datasets partagent un axe spectral.
Ruptures instrumentalesDiscontinuités dans dérivées, changepoint detectionSplice, raccord détecteur, saut local non prévuCalculé par jump/spike rates; changepoint plus avancé à ajouter.
Mélange / contamination spectraleNMF / unmixing / reconstruction par convex hullComposante externe: fond, plastique, solNon calculé automatiquement; nécessite hypothèses de composants ou grande bibliothèque.
Features instables mais prédictivesImportance modèle vs instabilité QC par variableModèle qui apprend un artefact plutôt qu'un signal biologiqueNécessite modèle supervisé; recommandé pour rapports de benchmark.

Variables

Targets 2

Moisture

target · numeric
Moisture distribution02550756.37 – 7.43: 87.43 – 8.491: 178.491 – 9.551: 369.551 – 10.61: 3910.61 – 11.67: 6011.67 – 12.73: 6912.73 – 13.79: 6313.79 – 14.85: 5414.85 – 15.91: 3015.91 – 16.97: 2516.97 – 18.03: 2118.03 – 19.09: 719.09 – 20.16: 620.16 – 21.22: 421.22 – 22.28: 322.28 – 23.34: 123.34 – 24.4: 024.4 – 25.46: 225.46 – 26.52: 126.52 – 27.58: 027.58 – 28.64: 128.64 – 29.7: 129.7 – 30.76: 130.76 – 31.82: 1010203040
n / missing450 / 0
Mean ± SD13.07 ± 3.48
Median12.68
Range6.37 – 31.82
CV0.266
Skew / kurtosis1.4 / 4.6
Normal?no

Protein

target · numeric
Protein distribution02040606.397 – 6.976: 46.976 – 7.555: 107.555 – 8.134: 158.134 – 8.713: 328.713 – 9.291: 369.291 – 9.87: 419.87 – 10.45: 2610.45 – 11.03: 3811.03 – 11.61: 3511.61 – 12.19: 3212.19 – 12.77: 3812.77 – 13.34: 3413.34 – 13.92: 3113.92 – 14.5: 1714.5 – 15.08: 1615.08 – 15.66: 1215.66 – 16.24: 1316.24 – 16.82: 616.82 – 17.4: 817.4 – 17.98: 317.98 – 18.55: 218.55 – 19.13: 019.13 – 19.71: 019.71 – 20.29: 1125102050100
n / missing450 / 0
Mean ± SD11.58 ± 2.54
Median11.47
Range6.397 – 20.29
CV0.219
Skew / kurtosis0.39 / -0.35
Normal?no

Metadata 7

cereal_type

metadata · categorical
cereal_type classesbarleybarley: 150150corncorn: 150150wheatwheat: 150150
n / missing450 / 0
Classes3
Balance (entropy)1
Imbalance ratio1
Top classbarley (150)

crop

metadata · categorical
crop classesbarleybarley: 150150corncorn: 150150wheatwheat: 150150
n / missing450 / 0
Classes3
Balance (entropy)1
Imbalance ratio1
Top classbarley (150)

original_row_id

metadata · categorical
original_row_id classes11: 3322: 3333: 3344: 3355: 3366: 3377: 3388: 3399: 331010: 33+10 more+10 more: 3030
n / missing450 / 0
Classes150
Balance (entropy)1
Imbalance ratio1
Top class1 (3)

instrument

metadata · categorical
instrument classesPerten_DA7200Perten_DA7200: 396396Perten_DA72xxPerten_DA72xx: 1616Perten_DA7250Perten_DA7250: 1111Perten_DA7440Perten_DA7440: 1010Perten_DA7300Perten_DA7300: 88
n / missing450 / 9
Classes5
Balance (entropy)0.29
Imbalance ratio5e+01
Top classPerten_DA7200 (396)

country

metadata · categorical
country classesUSUS: 9898SwedenSweden: 6969CroatiaCroatia: 5959SpainSpain: 5757UKUK: 3636CanadaCanada: 2929DenmarkDenmark: 1818SloveniaSlovenia: 1616South AfricaSouth Africa: 88AustraliaAustralia: 66+2 more+2 more: 33
n / missing450 / 51
Classes12
Balance (entropy)0.83
Imbalance ratio98
Top classUS (98)

year

metadata · numeric
year distribution0501002,002 – 2003: 292003 – 2003: 02003 – 2004: 02004 – 2004: 162004 – 2005: 02005 – 2006: 02006 – 2006: 952006 – 2,007: 02,007 – 2008: 992008 – 2008: 142008 – 2009: 02009 – 2010: 232010 – 2010: 02010 – 2011: 02011 – 2011: 962011 – 2,012: 02,012 – 2013: 82013 – 2013: 02013 – 2014: 02014 – 2014: 12014 – 2015: 02015 – 2016: 02016 – 2016: 102016 – 2,017: 22,0002,0052,0102,0152,020
n / missing450 / 57
Mean ± SD2008 ± 3.04
Median2,007
Range2,002 – 2,017
CV0.00151
Skew / kurtosis0.36 / 0.35
Normal?no

variety

metadata · categorical
variety classesWheatWheat: 9999Canadian Hard RCanadian Hard R: 2929DurumDurum: 2222
n / missing450 / 300
Classes3
Balance (entropy)0.8
Imbalance ratio4
Top classWheat (99)
Constant metadata 5
  • product_typewhole grain
  • target_setmoisture_and_protein
  • acquisition_modediffuse reflectance (post-dispersive)
  • wavelength_unitnm
  • notes0 values in source metadata treated as unknown/missing where applicable

Alignment

Alignment levelsample
Sample id availableyes
Samples450
Observations (total)450
Reps per samplemin 1 · mean 1 · max 1

Provenance & citation

Contributor1) sensAIfood cereal NIR data (wheat, corn, barley) and reference protein and moisture (Perten set)
Origin · zenodo [open]https://zenodo.org/records/15838136 — Zenodo
Origin · zenodo [open]https://zenodo.org/api/records/15838136/files/sensAIfood_Perten.zip/content — Zenodo
Origin · zenodo [open]10.5281/zenodo.15838136 — Zenodo
Origin · script [manual]source_to_standard.py — standardization script (maintainer-only)

Governance & integrity

Tierprivate
LicenseLicenseRef-not-cleared
Permitted useResearch and benchmarking; private use only.
Access policyManual download / private-use-only per source.
RedistributionZenodo API metadata license id cc-by-4.0.
Content version1.0.0
Schema / protocol2.0
Content hash0e10443f6d682582…
Processing hash0dea82e29e66c81e…
Metadata hash849395ad8f116796…

Load this dataset

# pip install nirs4all-datasets
from nirs4all_datasets import get

# private dataset — export requires a Dataverse token
ds = get("perten_cereals_nir", token="…")
X, y = ds.x(), ds.y()
print(X.shape, y.shape)

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