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UvA Figshare illicit-drugs Viavi MicroNIR averaged NIR

figshare · NIR

UvA Figshare illicit-drugs Viavi MicroNIR averaged NIR. v2.0 standardized NIRS package: 1 spectral source(s), 5 declared target(s). Auto-generated from dataset_card.json (verify before publication).

nirv2figshare
424
samples
125
wavelengths
1
sources
5
targets
23
metadata
NIR
family

Dataset property explorer

Mean profile risk0.62
Highest axisOutliers PCA · 1.00
Diagnostics8
Sources profiled1
UvA Figshare illicit-drugs Viavi MicroNIR averaged NIR property profile0.250.50.751integritynoiseartefactsbaselinePCA outliersreferencerepeatabilitystructureUvA Figshare illicit-drugs Viavi MicroNIR averaged NIR profileintegrity: 0.00noise: 0.04artefacts: 0.94baseline: 1.00PCA outliers: 1.00reference: 1.00repeatability: 0.00structure: 1.00UvA Figshare il…0 center · 1 outer ring · outward = stronger anomaly / heterogeneity signal

Profile axes

Intégrité0.00
Artefacts locaux0.94
Bruit0.04
Outliers PCA1.00
Distance à la référence1.00
Répétabilité0.00
Baseline / forme1.00
Structure multi-régimes1.00
Diagnostic hypotheses00.250.50.751hypothesis scoreErreur calibration / référenc…Erreur calibration / référence blanche: 0.860.86Fond différentFond différent: 0.820.82Splice / raccord détecteursSplice / raccord détecteurs: 0.790.79Spectre hors domaine valideSpectre hors domaine valide: 0.710.71Dataset multi-régimesDataset multi-régimes: 0.700.70Différence de sonde / géométr…Différence de sonde / géométrie: 0.700.70Signature VERA25-likeSignature VERA25-like: 0.690.69Erreur interpolation / réécha…Erreur interpolation / rééchantillonnage: 0.670.67
DiagnosticScoreForceSignauxInterprétation probable
Erreur calibration / référence blancheX0.86fortePCA Q 1.00, Baseline/mean/area 1.00, RMS/SAM référence 1.00Décalage systématique entre campagnes, instruments ou référence blanche.
Fond différentX0.82fortePCA Q 1.00, Baseline/mean/area 1.00, RMS/SAM référence 1.00Effet systématique du support, blanc/noir, transflectance ou environnement de mesure.
Splice / raccord détecteursX0.79fortePCA Q 1.00, RMS/SAM référence 1.00, SNR non dégradé 1.00Rupture aux jonctions de détecteurs, calibration locale ou sonde différente.
Spectre hors domaine valideX0.71moyenneRMS/SAM référence 1.00, Structure PCA 1.00, Mahalanobis / T2 0.89Variété, espèce, lot ou condition différente mais physiquement plausible.
Dataset multi-régimesX0.70moyenneStructure PCA 1.00, RMS/SAM référence 1.00, PCA Q 1.00Mélange de campagnes, opérateurs, lots, setups ou sous-populations spectrales.
Différence de sonde / géométrieX0.70moyennePCA Q 1.00, Baseline/mean/area 1.00, RMS/SAM référence 1.00Modification de l'illumination, collecte, angle ou distance sonde-échantillon.
Signature VERA25-likeX0.69moyennePCA Q 1.00, RMS/SAM référence 1.00, Spike rate 0.94Combinaison possible changement de sonde + splice, amplifiée par géométrie, fond ou calibration.
Erreur interpolation / rééchantillonnageX0.67moyennePCA Q 1.00, SNR normal/élevé 1.00, Noise RMS faible 0.96Artefacts numériques ou traitement spectral incorrect.

Spectral sources

Viavi MicroNIR averaged NIR

X · NIR · Viavi MicroNIR
Viavi MicroNIR averaged NIR spectra-0.20.00.20.40.68001,0001,2001,4001,6001,800q05-q95 envelopeq25-q75 envelopemedian spectrummedianq25–q75q05–q95wavelength / nm908.1nm — median 0.1231 (q25–q75 0.09585–0.1999)914.29nm — median 0.11 (q25–q75 0.08394–0.1812)920.49nm — median 0.09906 (q25–q75 0.07409–0.1656)926.68nm — median 0.08738 (q25–q75 0.06349–0.1512)932.88nm — median 0.07694 (q25–q75 0.05269–0.1376)939.07nm — median 0.06685 (q25–q75 0.04293–0.1225)945.27nm — median 0.05897 (q25–q75 0.03606–0.1109)951.46nm — median 0.05334 (q25–q75 0.03169–0.104)957.65nm — median 0.04996 (q25–q75 0.02865–0.1007)963.85nm — median 0.04648 (q25–q75 0.02582–0.09821)970.04nm — median 0.04422 (q25–q75 0.02406–0.09556)976.24nm — median 0.04343 (q25–q75 0.02281–0.09386)982.43nm — median 0.04242 (q25–q75 0.02243–0.09399)988.63nm — median 0.04231 (q25–q75 0.02236–0.09377)994.82nm — median 0.04279 (q25–q75 0.02221–0.09433)1001nm — median 0.0426 (q25–q75 0.02198–0.09478)1007.2nm — median 0.04298 (q25–q75 0.02171–0.09568)1013.4nm — median 0.04293 (q25–q75 0.02171–0.09641)1019.6nm — median 0.04248 (q25–q75 0.02139–0.09641)1025.8nm — median 0.04186 (q25–q75 0.02052–0.09547)1032nm — median 0.04131 (q25–q75 0.02032–0.09501)1038.2nm — median 0.04048 (q25–q75 0.0196–0.0943)1044.4nm — median 0.0396 (q25–q75 0.01927–0.09402)1050.6nm — median 0.03907 (q25–q75 0.01872–0.09354)1056.8nm — median 0.03881 (q25–q75 0.01859–0.0925)1063nm — median 0.03855 (q25–q75 0.01878–0.09199)1069.2nm — median 0.03817 (q25–q75 0.01855–0.09159)1075.3nm — median 0.03784 (q25–q75 0.01855–0.09206)1081.5nm — median 0.03743 (q25–q75 0.01849–0.09185)1087.7nm — median 0.03699 (q25–q75 0.01868–0.09158)1093.9nm — median 0.0374 (q25–q75 0.01897–0.09139)1100.1nm — median 0.03915 (q25–q75 0.02001–0.09149)1106.3nm — median 0.04076 (q25–q75 0.02156–0.09157)1112.5nm — median 0.04489 (q25–q75 0.0256–0.09722)1118.7nm — median 0.04997 (q25–q75 0.03036–0.1071)1124.9nm — median 0.05699 (q25–q75 0.03651–0.1202)1131.1nm — median 0.06561 (q25–q75 0.0425–0.1295)1137.3nm — median 0.07136 (q25–q75 0.04723–0.1364)1143.5nm — median 0.07235 (q25–q75 0.04877–0.1361)1149.7nm — median 0.07134 (q25–q75 0.04804–0.1342)1155.9nm — median 0.07364 (q25–q75 0.04897–0.135)1162.1nm — median 0.07768 (q25–q75 0.05009–0.1382)1168.3nm — median 0.082 (q25–q75 0.0512–0.1434)1174.5nm — median 0.08519 (q25–q75 0.05287–0.1518)1180.7nm — median 0.08251 (q25–q75 0.05154–0.1555)1186.8nm — median 0.07803 (q25–q75 0.04907–0.1506)1193nm — median 0.07402 (q25–q75 0.04791–0.1491)1199.2nm — median 0.07194 (q25–q75 0.04562–0.1472)1205.4nm — median 0.06782 (q25–q75 0.0445–0.1448)1211.6nm — median 0.06597 (q25–q75 0.04216–0.1409)1217.8nm — median 0.06466 (q25–q75 0.0401–0.1375)1224nm — median 0.06211 (q25–q75 0.03853–0.1325)1230.2nm — median 0.0606 (q25–q75 0.03694–0.1293)1236.4nm — median 0.05921 (q25–q75 0.03579–0.126)1242.6nm — median 0.05826 (q25–q75 0.03496–0.1242)1248.8nm — median 0.05787 (q25–q75 0.03474–0.1255)1255nm — median 0.05673 (q25–q75 0.03436–0.1234)1261.2nm — median 0.05654 (q25–q75 0.03413–0.1212)1267.4nm — median 0.05693 (q25–q75 0.03427–0.1202)1273.6nm — median 0.05723 (q25–q75 0.03459–0.1192)1279.8nm — median 0.05654 (q25–q75 0.03489–0.118)1286nm — median 0.05582 (q25–q75 0.03479–0.1172)1292.2nm — median 0.05567 (q25–q75 0.03475–0.1172)1298.3nm — median 0.05598 (q25–q75 0.03522–0.1187)1304.5nm — median 0.05644 (q25–q75 0.03615–0.1192)1310.7nm — median 0.05697 (q25–q75 0.03746–0.1206)1316.9nm — median 0.05854 (q25–q75 0.03863–0.1225)1323.1nm — median 0.06128 (q25–q75 0.0405–0.1243)1329.3nm — median 0.06541 (q25–q75 0.04386–0.1298)1335.5nm — median 0.07194 (q25–q75 0.05009–0.1348)1341.7nm — median 0.07889 (q25–q75 0.05544–0.1435)1347.9nm — median 0.08499 (q25–q75 0.0605–0.1556)1354.1nm — median 0.09143 (q25–q75 0.06485–0.163)1360.3nm — median 0.09744 (q25–q75 0.06958–0.1693)1366.5nm — median 0.1015 (q25–q75 0.07373–0.1773)1372.7nm — median 0.1053 (q25–q75 0.07659–0.1827)1378.9nm — median 0.1068 (q25–q75 0.07726–0.1851)1385.1nm — median 0.1081 (q25–q75 0.07805–0.1843)1391.3nm — median 0.1084 (q25–q75 0.07883–0.1922)1397.5nm — median 0.1088 (q25–q75 0.07886–0.1932)1403.6nm — median 0.111 (q25–q75 0.07933–0.1938)1409.8nm — median 0.1157 (q25–q75 0.08303–0.1989)1416nm — median 0.1216 (q25–q75 0.08442–0.2105)1422.2nm — median 0.1281 (q25–q75 0.08556–0.2126)1428.4nm — median 0.135 (q25–q75 0.08622–0.219)1434.6nm — median 0.1403 (q25–q75 0.08597–0.2233)1440.8nm — median 0.1442 (q25–q75 0.08653–0.2273)1447nm — median 0.1476 (q25–q75 0.08685–0.2269)1453.2nm — median 0.1512 (q25–q75 0.0866–0.23)1459.4nm — median 0.1536 (q25–q75 0.08576–0.242)1465.6nm — median 0.1573 (q25–q75 0.08466–0.2523)1471.8nm — median 0.1589 (q25–q75 0.08427–0.2591)1478nm — median 0.1638 (q25–q75 0.08377–0.2659)1484.2nm — median 0.1674 (q25–q75 0.08374–0.2709)1490.4nm — median 0.1709 (q25–q75 0.08273–0.2722)1496.6nm — median 0.1709 (q25–q75 0.0834–0.278)1502.8nm — median 0.1723 (q25–q75 0.08414–0.2742)1509nm — median 0.1728 (q25–q75 0.08622–0.2699)1515.1nm — median 0.1706 (q25–q75 0.08892–0.269)1521.3nm — median 0.1691 (q25–q75 0.08948–0.2678)1527.5nm — median 0.1692 (q25–q75 0.08965–0.2709)1533.7nm — median 0.1698 (q25–q75 0.09061–0.2757)1539.9nm — median 0.1714 (q25–q75 0.09141–0.2771)1546.1nm — median 0.1717 (q25–q75 0.0932–0.28)1552.3nm — median 0.1733 (q25–q75 0.09414–0.2793)1558.5nm — median 0.173 (q25–q75 0.09293–0.2849)1564.7nm — median 0.1733 (q25–q75 0.09274–0.2854)1570.9nm — median 0.1728 (q25–q75 0.09354–0.2877)1577.1nm — median 0.1725 (q25–q75 0.09429–0.2878)1583.3nm — median 0.1722 (q25–q75 0.09597–0.2854)1589.5nm — median 0.1719 (q25–q75 0.09747–0.2816)1595.7nm — median 0.1722 (q25–q75 0.09891–0.2804)1601.9nm — median 0.172 (q25–q75 0.1016–0.28)1608.1nm — median 0.1709 (q25–q75 0.1049–0.2817)1614.3nm — median 0.17 (q25–q75 0.109–0.2807)1620.5nm — median 0.1695 (q25–q75 0.1143–0.2831)1626.6nm — median 0.1718 (q25–q75 0.1201–0.2802)1632.8nm — median 0.1762 (q25–q75 0.1276–0.2795)1639nm — median 0.181 (q25–q75 0.1337–0.281)1645.2nm — median 0.1843 (q25–q75 0.141–0.2846)1651.4nm — median 0.1887 (q25–q75 0.1481–0.2877)1657.6nm — median 0.1978 (q25–q75 0.1554–0.3015)1663.8nm — median 0.2099 (q25–q75 0.163–0.3105)1670nm — median 0.2149 (q25–q75 0.1681–0.31)1676.2nm — median 0.2232 (q25–q75 0.1772–0.3198)

Sampling

Wavelengths125
Axis range908.1–1676 nm
Mean spacing6.19 nm
Griduniform
Observations424

Signal & quality

Value range-0.0226 – 0.799
Mean range0.0787 – 0.26
Mean level0.1385
Area105.9
PTP0.181
Noise RMS0.00035229
SNR3.9e+02
SNR dB5e+01 dB
Dynamic range0.181
Smoothness0.001725
Saturated0.0%
X-outliers246

Integrity & artefacts

NaN ratio0.00%
Inf count0
Zero ratio0.00%
Spike count492
Spike rate0.94%
Jump count157
Jump rate0.30%
Clip fraction0.00%

Shape & reference

Baseline slope0.15183
Curvature RMS0.0014009
D1 RMS0.0046662
RMS to mean0.071941
RMS p950.22191
SAM to mean0.23842
SAM p950.47111
Affine offset p950.22337
Affine gain p95 Δ0.84584
Affine residual p950.037623
Xcorr lag p951

Outliers & repeatability

PCA Q p95/median8.5
Hotelling T2 p95/median7.1
Mahalanobis H p95/median2.7
Repeat groups0

Dimensionality (PCA)

Effective rank1.4
PCs → 95% var2
PCs → 99% var3
Top-10 cum. var99.9%
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_reflectance0.13851.00fortValeur 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_curve105.921.00fortValeur 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_peak0.180990.00faibleVariabilité forteSaturationmax(mean_spectrum) - min(mean_spectrum)alert increases when dynamic range is abnormally flat
Amplitude globaleVarianceamplitude.variance0.0158540.00faibleNormal ou hétérogèneMauvais contactvar(X finite)alert increases when variance/dynamic range is abnormally flat
BruitNoise RMSnoise.noise_rms0.000352290.04faibleStableLampe, détecteurmedian MAD(second derivative) * 1.4826 / sqrt(6)alert = noise_rms / signal_scale, saturated at 5%
BruitSNRnoise.snr393.520.00faibleBon signalAcquisitionmean(abs(X)) / noise_rmsalert decreases with SNR dB; >=40 dB is treated as low alert
BruitBandwise SNRnoise.bandwise_snr_min64.7470.00faibleZone 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_count4920.94fortArtefactsCosmic rays, splicecount robust outliers in second derivativealert follows spike_rate, saturated at 1%
Artefacts locauxSpike rateartefacts.spike_rate0.943%0.94fortSpectre suspectInterpolationspike_count / (n_samples * (n_features - 2))alert = min(1, spike_rate / 0.01)
Artefacts locauxJump countartefacts.jump_count1570.30faibleContinuSplicecount robust outliers in first derivativealert follows jump_rate, saturated at 1%
Artefacts locauxJump rateartefacts.jump_rate0.299%0.30faibleNormalCalibrationjump_count / (n_samples * (n_features - 1))alert = min(1, jump_rate / 0.01)
Artefacts locauxClip fractionartefacts.clip_fraction0.00377%0.00faibleNormalDétecteur saturéfraction of finite cells equal to repeated min/max extremaalert = min(1, clip_fraction / 0.01)
Forme spectraleBaseline slopeshape.baseline_slope0.151831.00fortDériveÉclairementlinear slope of mean_spectrum over normalized axisalert = abs(slope / signal_scale), saturated at 0.5
Forme spectraleCurvature RMSshape.curvature_rms0.00140090.77fortForme inhabituelleFond, splicemedian RMS(second derivative per spectrum)alert = curvature_rms / signal_scale, saturated at 1%
Forme spectraleD1 RMSshape.d1_rms0.00466620.52moyenSpectre structuréBiologie ou artefactmedian RMS(first derivative per spectrum)alert = d1_rms / signal_scale, saturated at 5%
Outliers multivariésPCA Q (SPE)outliers.pca_q_ratio8.52791.00fortSpectre atypiqueArtefact, mélangep95(Q/SPE residual) / median(Q/SPE residual)alert = min(1, pca_q_ratio / 8)
Outliers multivariésHotelling T²outliers.hotelling_t2_ratio7.1020.89fortExtrême mais cohérentVariabilité naturellep95(Hotelling T2) / median(Hotelling T2)alert = min(1, hotelling_t2_ratio / 8)
Outliers multivariésMahalanobis Houtliers.mahalanobis_h_ratio2.66480.67moyenOutlier globalDomaine différentp95(sqrt(T2)) / median(sqrt(T2))alert = min(1, mahalanobis_h_ratio / 4)
Comparaison à référenceRMS to mean spectrumreference.rms_to_mean_spectrum_p950.221911.00fortSpectre 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_p950.471111.00fortForme différenteFond, géométriep95 spectral angle to dataset mean spectrumalert = min(1, SAM_p95 / 0.35 rad)
RépétabilitéRMS intra-IDrepeatability.rms_intra_id—0.00faibleStablePositionnementmedian RMS distance to repeated-sample centroidalert = RMS_intra_ID / signal_scale, saturated at 10%
RépétabilitéSAM intra-IDrepeatability.sam_intra_id—0.00faibleStableAcquisitionmedian SAM to repeated-sample centroidalert = min(1, SAM_intra_ID / 0.15 rad)
RépétabilitéCV intra-IDrepeatability.cv_intra_id—0.00faibleStableOpérateurmedian within-ID band CValert = min(1, CV_intra_ID / 0.25)
Structure du datasetPCA score densitystructure.pca_score_density14.2471.00fortSous-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_p955.80991.00fortSpectre 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_p950.59191.00fortSpectre atypiqueDiverses causesp95 IsolationForest anomaly score on PCA scoresalert follows structure complexity; raw score is implementation-dependent
X PCA score plot-2.50.02.55.07.5-2-1012PC1 -1.114 · PC2 -0.29PC1 -0.891 · PC2 -0.2471PC1 -1.123 · PC2 -0.219PC1 -0.7653 · PC2 0.1135PC1 -0.8455 · PC2 0.1255PC1 -0.9423 · PC2 0.1169PC1 -0.7476 · PC2 0.08895PC1 -0.7125 · PC2 0.06099PC1 -0.856 · PC2 0.0439PC1 -0.7457 · PC2 0.004344PC1 -0.9799 · PC2 -0.01187PC1 -1.211 · PC2 -0.2893PC1 -0.8429 · PC2 -0.08972PC1 -0.8806 · PC2 -0.1467PC1 -1.197 · PC2 -0.2076PC1 -0.1589 · PC2 0.2138PC1 -0.115 · PC2 0.1505PC1 -0.2061 · PC2 0.1066PC1 -0.4248 · PC2 0.08195PC1 -0.2519 · PC2 0.06204PC1 -0.4532 · PC2 0.01777PC1 -0.484 · PC2 -0.02301PC1 -1.082 · PC2 -0.3008PC1 -0.6134 · PC2 -0.09782PC1 -0.7207 · PC2 -0.1298PC1 -0.7685 · PC2 -0.1721PC1 -1.172 · PC2 -0.207PC1 0.8605 · PC2 -0.1088PC1 0.4122 · PC2 -0.1066PC1 -0.1513 · PC2 -0.1436PC1 -0.4345 · PC2 -0.1643PC1 -0.4948 · PC2 -0.1458PC1 -0.3434 · PC2 -0.1711PC1 -1.177 · PC2 -0.2863PC1 -0.7413 · PC2 -0.1631PC1 -0.9159 · PC2 -0.1705PC1 -0.8865 · PC2 -0.2076PC1 -1.086 · PC2 -0.1969PC1 -0.9594 · PC2 -0.2256PC1 -0.6618 · PC2 -0.04214PC1 -0.5496 · PC2 -0.07372PC1 -0.651 · PC2 -0.07827PC1 -0.5465 · PC2 -0.113PC1 -0.5608 · PC2 -0.1301PC1 -1.105 · PC2 -0.2841PC1 -0.6915 · PC2 -0.1303PC1 -0.6866 · PC2 -0.1524PC1 -0.9467 · PC2 -0.1422PC1 -0.7411 · PC2 -0.2029PC1 -1.01 · PC2 -0.1989PC1 -1.164 · PC2 -0.2167PC1 1.112 · PC2 1.057PC1 0.5541 · PC2 0.7564PC1 0.4663 · PC2 0.6082PC1 -0.07891 · PC2 0.4742PC1 -1.083 · PC2 -0.2778PC1 -0.1406 · PC2 0.3258PC1 -0.5203 · PC2 0.2273PC1 -0.6368 · PC2 0.1649PC1 -0.7935 · PC2 0.1029PC1 -0.6624 · PC2 0.0117PC1 -1.038 · PC2 -0.1103PC1 -0.9924 · PC2 -0.2355PC1 0.465 · PC2 0.6481PC1 0.4435 · PC2 0.7003PC1 0.09009 · PC2 0.4683PC1 -1.06 · PC2 -0.258PC1 0.02544 · PC2 0.2962PC1 -0.3939 · PC2 0.2964PC1 -0.3411 · PC2 0.1766PC1 -0.3817 · PC2 0.1727PC1 -0.5271 · PC2 0.01042PC1 -0.8043 · PC2 -0.04136PC1 -0.9318 · PC2 -0.1253PC1 -1.087 · PC2 -0.2236PC1 -0.1829 · PC2 -0.2878PC1 -0.2947 · PC2 -0.2726PC1 -0.8566 · PC2 -0.2658PC1 -0.5464 · PC2 -0.2555PC1 -0.7843 · PC2 -0.2328PC1 -0.8991 · PC2 -0.2196PC1 -0.911 · PC2 -0.2241PC1 -0.8214 · PC2 -0.236PC1 -0.9693 · PC2 -0.2248PC1 -0.9874 · PC2 -0.2122PC1 -1.007 · PC2 -0.2263PC1 0.05308 · PC2 -0.3348PC1 -0.8542 · PC2 -0.259PC1 -1.339 · PC2 -0.2311PC1 -1.414 · PC2 -0.2308PC1 -0.6879 · PC2 -0.2226PC1 -0.5997 · PC2 -0.2659PC1 -0.279 · PC2 -0.2256PC1 -1.258 · PC2 -0.2242PC1 -1.307 · PC2 -0.2163PC1 1.144 · PC2 -0.1603PC1 -0.1925 · PC2 -0.2601PC1 -0.1253 · PC2 -0.2035PC1 -0.5991 · PC2 -0.2166PC1 2.243 · PC2 0.4741PC1 -0.04039 · PC2 -0.2138PC1 -0.6022 · PC2 -0.279PC1 -0.01188 · PC2 -0.2582PC1 0.09028 · PC2 0.1628PC1 -0.5132 · PC2 -0.1409PC1 -1.008 · PC2 -0.2088PC1 -0.8081 · PC2 -0.1656PC1 -0.8524 · PC2 -0.2597PC1 -0.8832 · PC2 -0.2516PC1 0.04669 · PC2 -0.2522PC1 -0.7447 · PC2 -0.2297PC1 -0.8556 · PC2 -0.1884PC1 -1.155 · PC2 -0.08034PC1 -0.2844 · PC2 -0.01399PC1 -1.012 · PC2 -0.1781PC1 -1.027 · PC2 -0.1716PC1 -0.8451 · PC2 -0.2063PC1 0.2909 · PC2 0.1437PC1 1.359 · PC2 1.424PC1 -0.4453 · PC2 -0.3802PC1 -0.9119 · PC2 -0.2856PC1 -0.3332 · PC2 -0.1048PC1 -1.377 · PC2 -0.2061PC1 -1.068 · PC2 -0.2724PC1 -0.974 · PC2 -0.2545PC1 -1.316 · PC2 -0.2041PC1 -1.273 · PC2 -0.2045PC1 -1.336 · PC2 -0.2121PC1 -0.3668 · PC2 0.4435PC1 -1.562 · PC2 -0.2414PC1 -1.231 · PC2 -0.2125PC1 -0.49 · PC2 -0.2203PC1 -0.5915 · PC2 0.4797PC1 -0.8215 · PC2 -0.2331PC1 -0.3247 · PC2 0.2765PC1 -0.3341 · PC2 0.3169PC1 -0.5437 · PC2 0.5343PC1 -0.8269 · PC2 -0.2347PC1 -0.1766 · PC2 -0.1776PC1 -0.08316 · PC2 -0.1403PC1 -0.484 · PC2 0.5308PC1 0.6498 · PC2 -0.3774PC1 -0.2966 · PC2 -0.2591PC1 -0.7187 · PC2 -0.07442PC1 -0.1566 · PC2 0.09472PC1 -1.078 · PC2 -0.1793PC1 -1.017 · PC2 -0.164PC1 -0.1151 · PC2 0.2545PC1 0.4331 · PC2 0.7921PC1 0.3552 · PC2 0.2774PC1 0.5428 · PC2 0.3427PC1 0.5331 · PC2 0.2048PC1 -0.8247 · PC2 -0.2466PC1 -0.5003 · PC2 -0.2418PC1 1.06 · PC2 -0.2905PC1 1.086 · PC2 -0.3004PC1 0.7165 · PC2 -0.3449PC1 -0.6997 · PC2 0.3604PC1 -0.1151 · PC2 -0.248PC1 -0.04015 · PC2 -0.2438PC1 0.3531 · PC2 0.6429PC1 0.4831 · PC2 0.6805PC1 0.2962 · PC2 0.6261PC1 -0.548 · PC2 0.4412PC1 -0.8047 · PC2 0.1676PC1 -0.8773 · PC2 -0.06526PC1 -0.9204 · PC2 -0.01026PC1 -0.5694 · PC2 -0.2748PC1 -0.08782 · PC2 -0.02505PC1 -0.6838 · PC2 -0.02153PC1 -0.7869 · PC2 -0.1317PC1 -0.783 · PC2 -0.0167PC1 -1.047 · PC2 -0.2122PC1 -0.8481 · PC2 0.2119PC1 -0.4898 · PC2 0.4281PC1 -0.005595 · PC2 0.5289PC1 0.8335 · PC2 0.988PC1 -0.3639 · PC2 0.4632PC1 1.412 · PC2 -0.4445PC1 -0.1314 · PC2 0.1089PC1 -0.5139 · PC2 0.1709PC1 -0.2582 · PC2 0.1653PC1 -0.4307 · PC2 0.1868PC1 -0.1912 · PC2 0.2718PC1 -0.4035 · PC2 0.1351PC1 -0.6286 · PC2 0.1719PC1 -0.5903 · PC2 0.167PC1 -0.4325 · PC2 0.243PC1 -0.4864 · PC2 0.1324PC1 1.453 · PC2 -0.463PC1 -0.542 · PC2 0.2114PC1 -0.7484 · PC2 0.23PC1 -0.5751 · PC2 0.1562PC1 -0.5722 · PC2 0.253PC1 -0.06738 · PC2 0.02886PC1 0.1824 · PC2 0.4591PC1 1.645 · PC2 -0.5462PC1 -0.3807 · PC2 0.1677PC1 1.776 · PC2 -0.5607PC1 -0.4644 · PC2 0.2213PC1 -0.642 · PC2 0.2061PC1 -0.3522 · PC2 0.2787PC1 -0.4256 · PC2 0.1278PC1 -0.2876 · PC2 0.03153PC1 -0.4438 · PC2 0.2471PC1 2.033 · PC2 -0.4662PC1 6.313 · PC2 -0.8554PC1 -0.3368 · PC2 0.2458PC1 -0.381 · PC2 0.1931PC1 -0.23 · PC2 0.2373PC1 -0.5061 · PC2 0.2258PC1 -0.5221 · PC2 0.2161PC1 -0.3841 · PC2 0.2437PC1 -0.245 · PC2 0.1231PC1 -0.2584 · PC2 0.118PC1 -0.5301 · PC2 0.1305PC1 -0.1969 · PC2 0.3398PC1 -0.3326 · PC2 0.3204PC1 -0.7199 · PC2 0.1346PC1 -0.4384 · PC2 0.1337PC1 -0.5075 · PC2 0.0009905PC1 -0.5528 · PC2 0.2487PC1 -0.4955 · PC2 0.2518PC1 -0.4499 · PC2 0.08129PC1 -0.4682 · PC2 0.146PC1 -0.4685 · PC2 0.2328PC1 -0.6379 · PC2 0.2454PC1 -0.7074 · PC2 0.2383PC1 -0.2994 · PC2 0.2827PC1 -0.4995 · PC2 0.2526PC1 -0.6613 · PC2 0.2357PC1 -0.3454 · PC2 0.2823PC1 0.9281 · PC2 -0.3393PC1 -0.4531 · PC2 0.3381PC1 -0.4014 · PC2 0.2534PC1 -0.42 · PC2 0.3179PC1 -0.513 · PC2 0.2506PC1 -0.4775 · PC2 0.2545PC1 -0.4461 · PC2 0.1298PC1 -0.4204 · PC2 0.0946PC1 -0.3596 · PC2 -0.04278PC1 -0.7112 · PC2 0.1353PC1 -0.2538 · PC2 0.09431PC1 -0.6443 · PC2 0.2535PC1 -0.4378 · PC2 0.3102PC1 -0.714 · PC2 -0.0009249PC1 -0.4992 · PC2 0.2943PC1 -0.278 · PC2 0.1875PC1 -0.5236 · PC2 0.09187PC1 -0.9769 · PC2 0.1274PC1 -0.6529 · PC2 -0.2871PC1 -1.128 · PC2 -0.2298PC1 -0.2041 · PC2 -0.3422PC1 -1.027 · PC2 -0.2288PC1 -0.9218 · PC2 -0.2197PC1 -0.8159 · PC2 0.08432PC1 0.8544 · PC2 0.1262PC1 -1.291 · PC2 -0.2188PC1 -1.131 · PC2 -0.2283PC1 -0.1441 · PC2 0.4721PC1 -0.2326 · PC2 -0.1292PC1 -0.8542 · PC2 -0.1421PC1 -0.6847 · PC2 -0.2012PC1 0.6686 · PC2 -0.1095PC1 0.8579 · PC2 -0.08129PC1 -0.2733 · PC2 -0.1704PC1 -1.169 · PC2 -0.2322PC1 -0.3795 · PC2 -0.3064PC1 -0.2985 · PC2 -0.2731PC1 1.547 · PC2 1.165PC1 0.4356 · PC2 -0.254PC1 -0.7123 · PC2 -0.2731PC1 -0.866 · PC2 -0.2478PC1 -0.9315 · PC2 -0.1691PC1 -0.9457 · PC2 -0.106PC1 -0.2725 · PC2 0.1876PC1 -0.5222 · PC2 -0.3164PC1 -1.163 · PC2 -0.2015PC1 -0.8132 · PC2 -0.1835PC1 -0.5423 · PC2 0.2563PC1 0.1379 · PC2 -0.2043PC1 1.551 · PC2 0.1277PC1 -1.053 · PC2 -0.196PC1 -1.199 · PC2 -0.1883PC1 0.8094 · PC2 0.1936PC1 -1.202 · PC2 -0.233PC1 -0.7237 · PC2 -0.08539PC1 -0.6626 · PC2 -0.2162PC1 -1.06 · PC2 -0.2355PC1 0.5005 · PC2 0.6876PC1 -0.7371 · PC2 -0.2169PC1 -0.249 · PC2 -0.2399PC1 -0.1391 · PC2 -0.3806PC1 -0.9963 · PC2 -0.2155PC1 2.122 · PC2 -0.07442PC1 1.007 · PC2 0.001865PC1 -1.258 · PC2 -0.2228PC1 0.4979 · PC2 -0.3311PC1 -0.8339 · PC2 0.249PC1 1.036 · PC2 0.0128PC1 1.475 · PC2 0.374PC1 -1.119 · PC2 -0.1806PC1 -0.3525 · PC2 -0.05499PC1 -0.5282 · PC2 -0.3098PC1 -0.8465 · PC2 -0.2188PC1 -0.1735 · PC2 0.2609PC1 -1.187 · PC2 -0.215PC1 -0.7774 · PC2 -0.2174PC1 -0.2486 · PC2 -0.2994PC1 1.218 · PC2 1.083PC1 0.3804 · PC2 -0.3596PC1 -0.3829 · PC2 -0.331PC1 0.9656 · PC2 0.1451PC1 -0.9447 · PC2 -0.1711PC1 -0.5825 · PC2 0.3811PC1 -0.7236 · PC2 0.2601PC1 -0.5638 · PC2 0.0857PC1 -0.6165 · PC2 0.3214PC1 -0.8659 · PC2 -0.1549PC1 0.2227 · PC2 0.8959PC1 -0.8175 · PC2 -0.08402PC1 -1.254 · PC2 -0.2231PC1 0.4436 · PC2 -0.2104PC1 -0.5868 · PC2 -0.06033PC1 -0.2193 · PC2 0.5683PC1 -0.745 · PC2 -0.1743PC1 -0.8791 · PC2 -0.07521PC1 2.758 · PC2 -0.3527PC1 2.539 · PC2 1.245PC1 -0.9774 · PC2 -0.2125PC1 -0.151 · PC2 -0.2381PC1 -0.1109 · PC2 -0.1586PC1 -1.059 · PC2 0.02784PC1 -1.027 · PC2 -0.07101PC1 -0.3055 · PC2 -0.2653PC1 -0.754 · PC2 -0.2961PC1 -0.8379 · PC2 -0.2344PC1 -0.6397 · PC2 -0.221PC1 -1.025 · PC2 -0.2345PC1 -0.6106 · PC2 -0.2036PC1 -0.8058 · PC2 -0.1879PC1 -1.038 · PC2 -0.1875PC1 0.59 · PC2 0.06024PC1 -0.1256 · PC2 -0.07577PC1 -1.352 · PC2 -0.2153PC1 -0.6784 · PC2 -0.2866PC1 -0.1159 · PC2 -0.285PC1 2.438 · PC2 -0.3494PC1 0.4257 · PC2 -0.2297PC1 -0.7474 · PC2 -0.2573PC1 -1.133 · PC2 -0.2181PC1 -0.9643 · PC2 -0.207PC1 0.265 · PC2 0.2178PC1 3.039 · PC2 -0.5085PC1 3.83 · PC2 -0.1356PC1 1.172 · PC2 0.1294PC1 2.84 · PC2 -0.1928PC1 1.618 · PC2 0.0433PC1 0.5834 · PC2 0.5125PC1 2.663 · PC2 -0.1095PC1 1.815 · PC2 0.03446PC1 1.268 · PC2 0.06017PC1 2.24 · PC2 -0.07933PC1 0.433 · PC2 0.2896PC1 4.942 · PC2 -0.8269PC1 1.072 · PC2 0.2123PC1 1.973 · PC2 0.03562PC1 1.207 · PC2 0.3175PC1 2.276 · PC2 -0.01211PC1 1.684 · PC2 -0.02822PC1 2.328 · PC2 0.8252PC1 3.397 · PC2 -0.6934PC1 1.405 · PC2 0.3089PC1 3.433 · PC2 -0.6932PC1 0.3752 · PC2 0.4293PC1 0.6144 · PC2 0.2811PC1 2.458 · PC2 0.3313PC1 1.741 · PC2 -0.08204PC1 1.977 · PC2 -0.1212PC1 1.541 · PC2 0.1734PC1 5.525 · PC2 -0.7475PC1 7.105 · PC2 -1.013PC1 2.9 · PC2 -0.01921PC1 0.2596 · PC2 0.3518PC1 1.269 · PC2 0.2095PC1 1.964 · PC2 0.0517PC1 1.012 · PC2 0.2285PC1 0.6317 · PC2 0.3376PC1 1.144 · PC2 0.2456PC1 1.341 · PC2 0.1382PC1 0.7492 · PC2 0.2371PC1 1.6 · PC2 0.1954PC1 3.314 · PC2 0.03686PC1 1.376 · PC2 0.006355PC1 3.839 · PC2 -0.2407PC1 1.389 · PC2 -0.1425PC1 0.7972 · PC2 0.2629PC1 2.062 · PC2 0.08418PC1 0.4536 · PC2 0.1333PC1 0.7355 · PC2 0.2019PC1 2.655 · PC2 -0.0503PC1 2.47 · PC2 -0.01855PC1 0.1769 · PC2 0.1296PC1 0.894 · PC2 0.2881PC1 1.703 · PC2 0.1368PC1 4.216 · PC2 -0.1943PC1 1.856 · PC2 0.07526PC1 2.788 · PC2 -0.5567PC1 0.9921 · PC2 0.3166PC1 1.455 · PC2 0.1816PC1 3.528 · PC2 0.04762PC1 1.448 · PC2 0.1101PC1 2.02 · PC2 0.229PC1 2.031 · PC2 -0.0263PC1 0.7916 · PC2 0.122PC1 0.9356 · PC2 -0.1377PC1 0.2972 · PC2 0.1265PC1 1.656 · PC2 -0.1284PC1 0.2592 · PC2 0.1776PC1 0.7947 · PC2 0.2512PC1 3.632 · PC2 -0.4992PC1 0.9608 · PC2 0.09326PC1 2.414 · PC2 0.1298PC1 1.471 · PC2 -0.07864PC1 (92.1%)PC2 (5.7%)424 scores
PCA explained variance0%25%50%75%100%PC1: 92.1% (cumulative 92.1%)1PC2: 5.7% (cumulative 97.8%)2PC3: 1.3% (cumulative 99.1%)3PC4: 0.5% (cumulative 99.6%)4PC5: 0.1% (cumulative 99.7%)5PC6: 0.1% (cumulative 99.8%)6PC7: 0.1% (cumulative 99.8%)7PC8: 0.0% (cumulative 99.9%)8PC9: 0.0% (cumulative 99.9%)9PC10: 0.0% (cumulative 99.9%)10cumulative explained variancePC variancecumulativeprincipal component · cumulative (dashed)

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 5

component

target · categorical
component classescocainecocaine: 147147MDMAMDMA: 86862C-B2C-B: 2222ketamineketamine: 1111FAFA: 1010no drugno drug: 99amphetamineamphetamine: 88FMAFMA: 88levamisollevamisol: 554-FA4-FA: 55+10 more+10 more: 3535
n / missing424 / 0
Classes83
Balance (entropy)0.64
Imbalance ratio147
Top classcocaine (147)

set

target · categorical
set classesPAMPAM: 104104KK: 8888PP: 7171TT: 7171NN: 3939DD: 3838CC: 1313
n / missing424 / 0
Classes7
Balance (entropy)0.93
Imbalance ratio8
Top classPAM (104)

salt_form

target · categorical
salt_form classesHClHCl: 121121basebase: 2424sulphatesulphate: 22NaNa: 22
n / missing424 / 275
Classes4
Balance (entropy)0.42
Imbalance ratio6e+01
Top classHCl (121)

matrix

target · categorical
matrix classespowderpowder: 353353tablet in plastic bagtablet in plastic bag: 7171
n / missing424 / 0
Classes2
Balance (entropy)0.65
Imbalance ratio5
Top classpowder (353)

color

target · categorical
color classeswhitewhite: 288288pinkpink: 3434greengreen: 2020orangeorange: 1616yellowyellow: 1414greygrey: 1212blueblue: 88purplepurple: 66beigebeige: 66redred: 66+6 more+6 more: 1414
n / missing424 / 0
Classes16
Balance (entropy)0.49
Imbalance ratio144
Top classwhite (288)

Metadata 2

nr

metadata · numeric
nr distribution020401 – 6.5: 396.5 – 12: 3312 – 17.5: 3817.5 – 23: 3023 – 28.5: 3528.5 – 34: 2934 – 39.5: 3339.5 – 45: 1245 – 50.5: 1250.5 – 56: 856 – 61.5: 1261.5 – 67: 1067 – 72.5: 1172.5 – 78: 1078 – 83.5: 1283.5 – 89: 1089 – 94.5: 694.5 – 100: 5100 – 105.5: 13105.5 – 111: 15111 – 116.5: 17116.5 – 122: 10122 – 127.5: 12127.5 – 133: 12050100150
n / missing424 / 0
Mean ± SD49.34 ± 39.5
Median35
Range1 – 133
CV0.801
Skew / kurtosis0.67 / -0.9
Normal?no

other

metadata · categorical
other classeslevamisolelevamisole: 1111cocaine 100wt%cocaine 100wt%: 88Red Bull logoRed Bull logo: 88Cornetto logoCornetto logo: 88Duplo logoDuplo logo: 88Mojo-jojoMojo-jojo: 88Philipp Plein logoPhilipp Plein logo: 66heart shapeheart shape: 66Donald TrumpDonald Trump: 66Maserati logoMaserati logo: 66+10 more+10 more: 4545
n / missing424 / 172
Classes124
Balance (entropy)0.93
Imbalance ratio11
Top classlevamisole (11)
Constant metadata 21
  • instrumentViavi MicroNIR
  • instrument_codeMicroNIR
  • api_urlhttps://api.figshare.com/v2/articles/21252300
  • download_urlhttps://ndownloader.figshare.com/files/37664664
  • article_urlhttps://www.sciencedirect.com/science/article/pii/S2352340922008654
  • doi_dataset10.21942/uva.21252300.v2
  • doi_publication10.1016/j.dib.2022.108660
  • licenseCreative Commons Attribution 4.0 International
  • license_idcc-by-4.0
  • license_urlhttps://creativecommons.org/licenses/by/4.0/
  • rights_statusexplicit_open
  • usage_scopepublic_reuse_possible
  • public_release_allowedTrue
  • spectroscopy_typeNIR
  • axis_unitnm
  • axis_min908.1
  • axis_max1676
  • n_points_original125
  • signal_typeabsorbance
  • decoderpandas.read_excel/openpyxl
  • notesAveraged-per-sample Excel files from Figshare ZIP, raw replicate files retained in ZIP but not exported in this standardized pass.

Alignment

Alignment levelsample
Sample id availableyes
Samples424
Observations (total)424
Reps per samplemin 1 · mean 1 · max 1

Provenance & citation

ContributorDataset of Near-Infrared Spectral Data of Illicit-Drugs and Forensic Casework Samples
Origin · url [open]https://uvaauas.figshare.com/articles/dataset/Dataset_of_Near-Infrared_Spectral_Data_of_Illicit-Drugs_and_Forensic_Casework_Samples_Analyzed_by_Five_Portable_Spectrometers_Operating_in_Different_Wavelength_Ranges/21252300
Origin · url [open]https://api.figshare.com/v2/articles/21252300
Origin · url [open]https://creativecommons.org/licenses/by/4.0/
Origin · script [manual]source_to_standard.py — standardization script (maintainer-only)

Governance & integrity

Tierpublic
LicenseCC-BY-4.0
Permitted useResearch and benchmarking.
Access policyOpen per source license.
RedistributionFigshare API reports CC BY 4.0.
Content version1.0.0
Schema / protocol2.0
Content hashec915d11afc3612b…
Processing hash2fc2d0e932bb01bb…
Metadata hash5800e1c406234ad5…

Load this dataset

# pip install nirs4all-datasets
from nirs4all_datasets import get

ds = get("figshare_uva_illicit_drugs_micronir_avg_nir")            # DOI-pinned, checksum-verified, cached
X, y = ds.x(), ds.y()
print(X.shape, y.shape)
card.jsoncroissant.jsonIdentity metadata only — the dataset bytes live at the origin / DOI.