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RRUFF RAMAN mineral spectral library common-axis subset

rruff · Raman

RRUFF RAMAN mineral spectral library common-axis subset. v2.0 standardized NIRS package: 1 spectral source(s), 5 declared target(s). Auto-generated from dataset_card.json (verify before publication).

nirv2rruff
🔒
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.
85
samples
1,340
wavelengths
1
sources
5
targets
14
metadata
Raman
family

Dataset property explorer

Mean profile risk0.53
Highest axisArtefacts locaux · 1.00
Diagnostics8
Sources profiled1
RRUFF RAMAN mineral spectral library common-axis subset property profile0.250.50.751integritynoiseartefactsbaselinePCA outliersreferencerepeatabilitystructureRRUFF RAMAN mineral spectral library common-axis subset profileintegrity: 0.07noise: 0.15artefacts: 1.00baseline: 0.45PCA outliers: 0.55reference: 1.00repeatability: 0.00structure: 1.00RRUFF RAMAN min…0 center · 1 outer ring · outward = stronger anomaly / heterogeneity signal

Profile axes

Intégrité0.07
Artefacts locaux1.00
Bruit0.15
Outliers PCA0.55
Distance à la référence1.00
Répétabilité0.00
Baseline / forme0.45
Structure multi-régimes1.00
Diagnostic hypotheses00.250.50.751hypothesis scoreSplice / raccord détecteursSplice / raccord détecteurs: 0.790.79Erreur interpolation / réécha…Erreur interpolation / rééchantillonnage: 0.590.59Signature VERA25-likeSignature VERA25-like: 0.580.58Dataset multi-régimesDataset multi-régimes: 0.560.56Erreur calibration / référenc…Erreur calibration / référence blanche: 0.550.55Spectre hors domaine valideSpectre hors domaine valide: 0.520.52Fond différentFond différent: 0.480.48Différence de sonde / géométr…Différence de sonde / géométrie: 0.470.47
DiagnosticScoreForceSignauxInterprétation probable
Splice / raccord détecteursX0.79forteSpike rate 1.00, Jump rate 1.00, RMS/SAM référence 1.00Rupture aux jonctions de détecteurs, calibration locale ou sonde différente.
Erreur interpolation / rééchantillonnageX0.59moyenneSpike rate 1.00, Jump rate 1.00, Noise RMS faible 0.85Artefacts numériques ou traitement spectral incorrect.
Signature VERA25-likeX0.58moyenneSpike rate 1.00, Jump rate 1.00, RMS/SAM référence 1.00Combinaison possible changement de sonde + splice, amplifiée par géométrie, fond ou calibration.
Dataset multi-régimesX0.56moyenneStructure PCA 1.00, RMS/SAM référence 1.00, PCA Q 0.55Mélange de campagnes, opérateurs, lots, setups ou sous-populations spectrales.
Erreur calibration / référence blancheX0.55moyenneRMS/SAM référence 1.00, artefacts locaux 1.00, PCA Q 0.55Décalage systématique entre campagnes, instruments ou référence blanche.
Spectre hors domaine valideX0.52moyenneRMS/SAM référence 1.00, Structure PCA 1.00, Mahalanobis / T2 0.44Variété, espèce, lot ou condition différente mais physiquement plausible.
Fond différentX0.48moyenneRMS/SAM référence 1.00, PCA Q 0.55, Baseline/mean/area 0.45Effet systématique du support, blanc/noir, transflectance ou environnement de mesure.
Différence de sonde / géométrieX0.47moyenneRMS/SAM référence 1.00, PCA Q 0.55, Baseline/mean/area 0.45Modification de l'illumination, collecte, angle ou distance sonde-échantillon.

Spectral sources

RRUFF RAMAN

X · Raman · not consistently available in selected text files
RRUFF RAMAN spectra020,00040,00060,00005001,0001,5002,000q05-q95 envelopeq25-q75 envelopemedian spectrummedianq25–q75q05–q95wavelength / none51.431none — median 0 (q25–q75 0–0)63.817none — median 16.2 (q25–q75 6.631–88.74)74.951none — median 560 (q25–q75 204.9–2425)87.308none — median 1192 (q25–q75 673.6–3036)99.649none — median 2617 (q25–q75 1206–4232)110.74none — median 2591 (q25–q75 1245–7019)123.06none — median 3184 (q25–q75 921.2–8742)134.13none — median 3785 (q25–q75 857.8–8931)146.41none — median 2619 (q25–q75 854.3–8211)158.68none — median 2048 (q25–q75 810.1–5921)169.71none — median 1708 (q25–q75 783.4–5210)181.95none — median 1209 (q25–q75 661.2–2554)194.18none — median 1132 (q25–q75 654–2615)205.17none — median 1237 (q25–q75 553.8–2017)217.37none — median 698.4 (q25–q75 339.7–2213)228.33none — median 795.6 (q25–q75 276.8–2109)240.5none — median 1293 (q25–q75 352–3653)252.65none — median 491.8 (q25–q75 145.7–1710)263.58none — median 325 (q25–q75 142.6–1049)275.7none — median 167.1 (q25–q75 69.17–1595)287.81none — median 143.7 (q25–q75 40.38–1492)298.69none — median 238.3 (q25–q75 33.97–1378)310.77none — median 197.9 (q25–q75 33.37–2627)322.84none — median 162.4 (q25–q75 37.48–2832)333.68none — median 137.3 (q25–q75 27.6–2096)345.72none — median 82.96 (q25–q75 18.12–731.1)356.54none — median 52.47 (q25–q75 17.45–840.5)368.54none — median 56.79 (q25–q75 18.48–886.4)380.53none — median 53.3 (q25–q75 16.54–1045)391.31none — median 178.3 (q25–q75 31.93–842.2)403.27none — median 144 (q25–q75 42.27–677)415.22none — median 204.6 (q25–q75 66.5–508)425.95none — median 117.8 (q25–q75 54.52–345.3)437.87none — median 175.6 (q25–q75 78.81–455.9)449.77none — median 312.7 (q25–q75 116.1–1857)460.47none — median 284.7 (q25–q75 115.3–1769)472.34none — median 216.4 (q25–q75 111.8–854.6)483.01none — median 242.2 (q25–q75 119.2–1018)494.85none — median 201.9 (q25–q75 100.1–2837)506.68none — median 198.9 (q25–q75 75.91–2034)517.31none — median 166.4 (q25–q75 57.22–1182)529.1none — median 174.9 (q25–q75 45.35–2065)540.88none — median 142.3 (q25–q75 48.06–2792)551.47none — median 169 (q25–q75 38.96–4171)563.22none — median 205.6 (q25–q75 41.87–1261)573.78none — median 118.5 (q25–q75 48.51–981.4)585.5none — median 154.3 (q25–q75 76.27–928.6)597.21none — median 203.9 (q25–q75 82.78–2333)607.73none — median 433.5 (q25–q75 83.4–2191)619.41none — median 523.2 (q25–q75 90.88–2014)631.07none — median 223.2 (q25–q75 75.45–1605)641.54none — median 208.3 (q25–q75 49.73–1441)653.17none — median 84.51 (q25–q75 38.41–670.6)664.79none — median 133.7 (q25–q75 44.78–825.2)675.23none — median 250.6 (q25–q75 48.18–928.3)686.81none — median 113.2 (q25–q75 51.67–359)697.22none — median 77.72 (q25–q75 41.6–355.2)708.77none — median 62 (q25–q75 28.45–304.2)720.31none — median 85.46 (q25–q75 53.99–405.9)730.68none — median 83.98 (q25–q75 52.8–336.3)742.19none — median 92.24 (q25–q75 43.03–291.4)753.68none — median 72.97 (q25–q75 32.61–242.1)764.01none — median 67.92 (q25–q75 28.56–183.2)775.47none — median 71.29 (q25–q75 39.39–162.3)786.91none — median 65.23 (q25–q75 36.35–129.8)797.2none — median 60.73 (q25–q75 33.72–151.1)808.62none — median 63.82 (q25–q75 26.63–180.9)818.88none — median 83.5 (q25–q75 29.16–295.5)830.26none — median 147 (q25–q75 47.09–810.5)841.63none — median 414.9 (q25–q75 39.49–1181)851.85none — median 86.86 (q25–q75 31.99–404)863.18none — median 68.49 (q25–q75 32.76–269.5)874.5none — median 62.7 (q25–q75 21.82–223.8)884.68none — median 52.22 (q25–q75 21.66–131.7)895.97none — median 52.46 (q25–q75 30.64–173.4)906.12none — median 45.94 (q25–q75 22.59–155.1)917.38none — median 67.3 (q25–q75 32.06–137.4)928.62none — median 85.74 (q25–q75 36.03–162.9)938.73none — median 98.66 (q25–q75 39.57–169)949.95none — median 104.4 (q25–q75 43.69–204.7)961.14none — median 137.1 (q25–q75 83.17–384.4)971.21none — median 167.6 (q25–q75 71.32–483.7)982.37none — median 203.8 (q25–q75 83.37–1295)993.52none — median 227.9 (q25–q75 107.6–3191)1003.5none — median 229.5 (q25–q75 100.1–586.1)1014.7none — median 170.9 (q25–q75 93.06–299.2)1024.7none — median 142.6 (q25–q75 87.65–331.3)1035.8none — median 202.5 (q25–q75 103.7–300.4)1046.8none — median 227.4 (q25–q75 77.51–1255)1056.8none — median 252.2 (q25–q75 77.12–1.044e+04)1067.8none — median 221.2 (q25–q75 68.69–342.1)1078.8none — median 141.5 (q25–q75 85.33–247.6)1088.8none — median 154.4 (q25–q75 80.28–275.4)1099.7none — median 136 (q25–q75 86.53–264.6)1110.7none — median 127.8 (q25–q75 62.64–226.2)1120.6none — median 170.3 (q25–q75 89.45–256.4)1131.5none — median 89.09 (q25–q75 48.66–143.4)1141.4none — median 83.01 (q25–q75 36.06–148.6)1152.3none — median 59.15 (q25–q75 24.05–137.5)1163.2none — median 56.69 (q25–q75 21.36–136.6)1173none — median 44.81 (q25–q75 17–122.4)1183.9none — median 28.52 (q25–q75 15–80.45)1194.7none — median 32.63 (q25–q75 15.3–70.64)1204.5none — median 35.24 (q25–q75 14.43–61.15)1215.3none — median 38.37 (q25–q75 16.55–77.19)1225none — median 40.58 (q25–q75 27.54–79.65)1235.8none — median 34.7 (q25–q75 17.94–59)1246.6none — median 32.42 (q25–q75 12.72–67.45)1256.3none — median 38.32 (q25–q75 17.31–61.85)1267none — median 57.21 (q25–q75 15.68–88.26)1277.7none — median 60.95 (q25–q75 21.44–104.8)1287.4none — median 72.78 (q25–q75 29.19–125.5)1298.1none — median 66.06 (q25–q75 24.89–164)1308.8none — median 65.71 (q25–q75 30.37–213.4)1318.4none — median 73.95 (q25–q75 33.67–257.1)1,329none — median 74.52 (q25–q75 33.99–302)1338.6none — median 57.88 (q25–q75 35.45–347.2)1349.2none — median 73.73 (q25–q75 32.31–493.2)1359.8none — median 82.52 (q25–q75 45.46–1337)1369.3none — median 95.34 (q25–q75 48.33–1767)1379.9none — median 93.95 (q25–q75 48.24–896.4)1390.4none — median 92.48 (q25–q75 55.19–240.5)1399.9none — median 102.1 (q25–q75 36.96–156.4)1410.4none — median 87.3 (q25–q75 47.24–207.5)1420.9none — median 89.61 (q25–q75 38.23–274.5)1430.4none — median 94.86 (q25–q75 45.23–287.7)1440.9none — median 86.11 (q25–q75 49.34–248.1)1450.3none — median 70.15 (q25–q75 39.54–197.9)1460.7none — median 71.93 (q25–q75 38.83–161.4)1471.1none — median 64.78 (q25–q75 31.23–172.1)1480.5none — median 77.23 (q25–q75 35.83–174.5)1490.9none — median 74.87 (q25–q75 34.43–133.8)1501.3none — median 56.4 (q25–q75 31.47–119.1)1510.6none — median 51.41 (q25–q75 32.55–105.5)1521none — median 49.92 (q25–q75 26.43–85.73)1530.2none — median 51.35 (q25–q75 39.23–94.5)1540.6none — median 41.97 (q25–q75 24.4–66.89)1550.9none — median 77.16 (q25–q75 28.2–150.4)1560.1none — median 40.93 (q25–q75 15.16–66.66)1570.4none — median 0 (q25–q75 0–0)

Sampling

Wavelengths1,340
Axis range51.43–1570 none
Mean spacing1.13 none
Gridirregular
Observations85

Signal & quality

Value range0 – 6.48e+04
Mean range0 – 1.51e+04
Mean level1387
Area2.185e+06
PTP1.515e+04
Noise RMS27.89
SNR50
SNR dB3e+01 dB
Dynamic range1.51e+04
Smoothness516.6
Saturated0.0%
X-outliers44

Integrity & artefacts

NaN ratio0.00%
Inf count0
Zero ratio0.15%
Spike count2,434
Spike rate2.14%
Jump count7,657
Jump rate6.73%
Clip fraction0.15%

Shape & reference

Baseline slope-3251.3
Curvature RMS435.23
D1 RMS877.97
RMS to mean4112
RMS p956338.3
SAM to mean1.0683
SAM p951.3025
Affine offset p951428.5
Affine gain p95 Δ1.3072
Affine residual p956145.8
Xcorr lag p9527

Outliers & repeatability

PCA Q p95/median4.4
Hotelling T2 p95/median3.1
Mahalanobis H p95/median1.8
Repeat groups0

Dimensionality (PCA)

Effective rank12
PCs → 95% var15
PCs → 99% var27
Top-10 cum. var89.7%
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_ratio0.149%0.03faibleNormalExport, saturationcount(X == 0) / count(finite X)alert = min(1, zero_ratio / 0.05)
Amplitude globaleMean reflectanceamplitude.mean_reflectance1386.60.45moyenValeur 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_curve2.1848e+060.45moyenValeur 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_peak151460.00faibleVariabilité forteSaturationmax(mean_spectrum) - min(mean_spectrum)alert increases when dynamic range is abnormally flat
Amplitude globaleVarianceamplitude.variance2.3168e+070.00faibleNormal ou hétérogèneMauvais contactvar(X finite)alert increases when variance/dynamic range is abnormally flat
BruitNoise RMSnoise.noise_rms27.890.04faibleStableLampe, détecteurmedian MAD(second derivative) * 1.4826 / sqrt(6)alert = noise_rms / signal_scale, saturated at 5%
BruitSNRnoise.snr49.7170.15faibleBon signalAcquisitionmean(abs(X)) / noise_rmsalert decreases with SNR dB; >=40 dB is treated as low alert
BruitBandwise SNRnoise.bandwise_snr_min1.44670.91fortZone problématiqueDétecteurmin(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_count2,4341.00fortArtefactsCosmic rays, splicecount robust outliers in second derivativealert follows spike_rate, saturated at 1%
Artefacts locauxSpike rateartefacts.spike_rate2.14%1.00fortSpectre suspectInterpolationspike_count / (n_samples * (n_features - 2))alert = min(1, spike_rate / 0.01)
Artefacts locauxJump countartefacts.jump_count7,6571.00fortRaccord détecteurSplicecount robust outliers in first derivativealert follows jump_rate, saturated at 1%
Artefacts locauxJump rateartefacts.jump_rate6.73%1.00fortProblème spectralCalibrationjump_count / (n_samples * (n_features - 1))alert = min(1, jump_rate / 0.01)
Artefacts locauxClip fractionartefacts.clip_fraction0.151%0.15faibleNormalDétecteur saturéfraction of finite cells equal to repeated min/max extremaalert = min(1, clip_fraction / 0.01)
Forme spectraleBaseline slopeshape.baseline_slope-3251.30.43moyenDériveÉclairementlinear slope of mean_spectrum over normalized axisalert = abs(slope / signal_scale), saturated at 0.5
Forme spectraleCurvature RMSshape.curvature_rms435.231.00fortForme inhabituelleFond, splicemedian RMS(second derivative per spectrum)alert = curvature_rms / signal_scale, saturated at 1%
Forme spectraleD1 RMSshape.d1_rms877.971.00fortSpectre structuréBiologie ou artefactmedian RMS(first derivative per spectrum)alert = d1_rms / signal_scale, saturated at 5%
Outliers multivariésPCA Q (SPE)outliers.pca_q_ratio4.40550.55moyenSpectre atypiqueArtefact, mélangep95(Q/SPE residual) / median(Q/SPE residual)alert = min(1, pca_q_ratio / 8)
Outliers multivariésHotelling T²outliers.hotelling_t2_ratio3.0870.39faibleCentralVariabilité naturellep95(Hotelling T2) / median(Hotelling T2)alert = min(1, hotelling_t2_ratio / 8)
Outliers multivariésMahalanobis Houtliers.mahalanobis_h_ratio1.75630.44moyenOutlier globalDomaine différentp95(sqrt(T2)) / median(sqrt(T2))alert = min(1, mahalanobis_h_ratio / 4)
Comparaison à référenceRMS to mean spectrumreference.rms_to_mean_spectrum_p956338.31.00fortSpectre 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_p951.30251.00fortForme 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_density1.9882e-051.00fortSous-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_p953.55111.00fortSpectre 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_p950.543561.00fortSpectre atypiqueDiverses causesp95 IsolationForest anomaly score on PCA scoresalert follows structure complexity; raw score is implementation-dependent
X PCA score plot-100,0000100,000200,000-200,000-100,0000100,000PC1 -5.492e+04 · PC2 -9.162e+04PC1 -5.339e+04 · PC2 -9.183e+04PC1 -6.133e+04 · PC2 -1.321e+05PC1 -5.405e+04 · PC2 -1.179e+05PC1 -5.248e+04 · PC2 -1.129e+05PC1 -6.212e+04 · PC2 -1.646e+05PC1 -5.478e+04 · PC2 2.056e+04PC1 -5.641e+04 · PC2 2.288e+04PC1 -5.766e+04 · PC2 2.287e+04PC1 -5.368e+04 · PC2 1.958e+04PC1 -5.831e+04 · PC2 2.133e+04PC1 -5.886e+04 · PC2 1.852e+04PC1 -6.547e+04 · PC2 2.394e+04PC1 -5.576e+04 · PC2 2.229e+04PC1 -5.857e+04 · PC2 2.098e+04PC1 -3.373e+04 · PC2 -4.185e+04PC1 1.234e+04 · PC2 -5.8e+04PC1 2.466e+04 · PC2 -7.933e+04PC1 1.677e+04 · PC2 -1.565e+04PC1 -3.283e+04 · PC2 -4.632e+04PC1 -2.704e+04 · PC2 -5.488e+04PC1 -3769 · PC2 -6.411e+04PC1 -6.393e+04 · PC2 1.371e+04PC1 -5.697e+04 · PC2 1.268e+04PC1 -6.209e+04 · PC2 1.308e+04PC1 -5.222e+04 · PC2 1.076e+04PC1 -4.878e+04 · PC2 8908PC1 -5.117e+04 · PC2 1.038e+04PC1 -5.566e+04 · PC2 1.114e+04PC1 -5.401e+04 · PC2 1.122e+04PC1 -5.215e+04 · PC2 1.102e+04PC1 1.512e+05 · PC2 2.066e+04PC1 1.987e+05 · PC2 2.186e+04PC1 1.724e+05 · PC2 2.062e+04PC1 1.712e+05 · PC2 2.371e+04PC1 1.637e+05 · PC2 1.359e+04PC1 1.772e+05 · PC2 -5.002e+04PC1 1.693e+05 · PC2 -1.096e+04PC1 1.891e+05 · PC2 -2.021e+04PC1 1.55e+05 · PC2 1.861e+04PC1 1.422e+05 · PC2 4623PC1 1.331e+05 · PC2 -9206PC1 1.474e+05 · PC2 -3.5e+04PC1 1.102e+05 · PC2 -2.325e+04PC1 1.156e+05 · PC2 9533PC1 1.528e+05 · PC2 1.257e+04PC1 1.764e+05 · PC2 9635PC1 1.41e+05 · PC2 1.573e+04PC1 -4.896e+04 · PC2 6.132e+04PC1 -3.396e+04 · PC2 5.345e+04PC1 -3.83e+04 · PC2 5.317e+04PC1 -5.413e+04 · PC2 6.815e+04PC1 -4.891e+04 · PC2 7.776e+04PC1 -4.469e+04 · PC2 6.438e+04PC1 -3.781e+04 · PC2 5.79e+04PC1 -2.158e+04 · PC2 7.095e+04PC1 -5.162e+04 · PC2 5.266e+04PC1 -5.064e+04 · PC2 5.071e+04PC1 -3.348e+04 · PC2 5.265e+04PC1 -3.956e+04 · PC2 5.322e+04PC1 -5.416e+04 · PC2 6.251e+04PC1 -4.313e+04 · PC2 6.242e+04PC1 -4.748e+04 · PC2 6.625e+04PC1 -3.801e+04 · PC2 5.692e+04PC1 -2.616e+04 · PC2 6.198e+04PC1 -5.061e+04 · PC2 5.144e+04PC1 -3.038e+04 · PC2 6.355e+04PC1 -2.747e+04 · PC2 6.93e+04PC1 -2.566e+04 · PC2 7.1e+04PC1 -1.336e+04 · PC2 5.787e+04PC1 1051 · PC2 7.593e+04PC1 -3.491e+04 · PC2 6.761e+04PC1 -2.343e+04 · PC2 4.93e+04PC1 -5227 · PC2 5.712e+04PC1 -1.038e+04 · PC2 5.964e+04PC1 -2.502e+04 · PC2 -1.178e+05PC1 -3.914e+04 · PC2 -6.212e+04PC1 -2.198e+04 · PC2 -1.818e+05PC1 -2.813e+04 · PC2 -1.372e+05PC1 -3.707e+04 · PC2 -6.562e+04PC1 -4.201e+04 · PC2 -5.012e+04PC1 -2.829e+04 · PC2 -1.203e+05PC1 -4.218e+04 · PC2 -3.002e+04PC1 -4.259e+04 · PC2 -4.182e+04PC1 -2.883e+04 · PC2 -8.959e+04PC1 (24.7%)PC2 (14.4%)85 scores
PCA explained variance0%25%50%75%100%PC1: 24.7% (cumulative 24.7%)1PC2: 14.4% (cumulative 39.2%)2PC3: 10.6% (cumulative 49.8%)3PC4: 9.8% (cumulative 59.7%)4PC5: 8.5% (cumulative 68.2%)5PC6: 7.5% (cumulative 75.7%)6PC7: 4.9% (cumulative 80.6%)7PC8: 3.8% (cumulative 84.4%)8PC9: 3.3% (cumulative 87.6%)9PC10: 2.0% (cumulative 89.7%)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

mineral_name

target · categorical
mineral_name classesCerussiteCerussite: 2727BrookiteBrookite: 1717AnglesiteAnglesite: 99BaryteBaryte: 99BaddeleyiteBaddeleyite: 77ChloritoidChloritoid: 77AndraditeAndradite: 66EnstatiteEnstatite: 33
n / missing85 / 0
Classes8
Balance (entropy)0.9
Imbalance ratio9
Top classCerussite (27)

chemistry

target · categorical
chemistry classesPb(CO_3_)Pb(CO_3_): 2727TiO_2_TiO_2_: 1717Pb(SO_4_)Pb(SO_4_): 99Ba(SO_4_)Ba(SO_4_): 99ZrO_2_ZrO_2_: 77Fe^2+^Al_2_O(SiO_4_)(OH)_2_Fe^2+^Al_2_O(SiO_4_)(OH)_2_: 77Ca_3_Fe^3+^_2_(SiO_4_)_3_Ca_3_Fe^3+^_2_(SiO_4_)_3_: 66Mg_2_Si_2_O_6_Mg_2_Si_2_O_6_: 33
n / missing85 / 0
Classes8
Balance (entropy)0.9
Imbalance ratio9
Top classPb(CO_3_) (27)

class_label

target · categorical
class_label classesCerussiteCerussite: 2727BrookiteBrookite: 1717AnglesiteAnglesite: 99BaryteBaryte: 99BaddeleyiteBaddeleyite: 77ChloritoidChloritoid: 77AndraditeAndradite: 66EnstatiteEnstatite: 33
n / missing85 / 0
Classes8
Balance (entropy)0.9
Imbalance ratio9
Top classCerussite (27)

rruff_id

target · categorical
rruff_id classesR050408R050408: 99R050375R050375: 99R050591R050591: 99R050174R050174: 99R050298R050298: 99R060017R060017: 99R050363R050363: 88R060078R060078: 77R060292R060292: 77R060358R060358: 33+2 more+2 more: 66
n / missing85 / 0
Classes12
Balance (entropy)0.97
Imbalance ratio3
Top classR050408 (9)

sample_name

target · categorical
sample_name classesR060358-3R060358-3: 33R060449-3R060449-3: 33R050408-3R050408-3: 33R050408-4R050408-4: 33R050408-5R050408-5: 33R060078-5R060078-5: 33R060078-6R060078-6: 33R050375-3R050375-3: 33R050375-4R050375-4: 33R050375-5R050375-5: 33+10 more+10 more: 3030
n / missing85 / 0
Classes30
Balance (entropy)0.99
Imbalance ratio3
Top classR060358-3 (3)

Metadata 3

sample_description

metadata · categorical
sample_description classesPale yellow fragmentPale yellow fragment: 99Pale green tabular crystalsPale green tabular crystals: 99Yellowish-brown to reddish-br…Yellowish-brown to reddish-brown thin tabular crystal: 99Colorless single crystalColorless single crystal: 99Group of colorless tabular cr…Group of colorless tabular crystals: 99White reticulated compositeWhite reticulated composite: 99Black fragment of a prismatic…Black fragment of a prismatic crystal associated with quartz: 88Dark brown fragmentDark brown fragment: 77Black tabular crystalBlack tabular crystal: 77Green dodecahedronGreen dodecahedron: 33+2 more+2 more: 66
n / missing85 / 0
Classes12
Balance (entropy)0.97
Imbalance ratio3
Top classPale yellow fragment (9)

locality

metadata · categorical
locality classesTsumeb mine, Tsumeb, Otavi Di…Tsumeb mine, Tsumeb, Otavi District, Oshikoto, Namibia: 1818unknownunknown: 99Taftan, near Dalbandi, Baluch…Taftan, near Dalbandi, Baluchistan, Pakistan: 99Bunker Hill mine, Shoshone Co…Bunker Hill mine, Shoshone County, Idaho, USA: 99Gonessa, Sardinia, ItalyGonessa, Sardinia, Italy: 99Magnet Cove, Arkansas, USAMagnet Cove, Arkansas, USA: 88Wetloo mine, Mogok, BurmaWetloo mine, Mogok, Burma: 77Pech, Kunar Province, Afghani…Pech, Kunar Province, Afghanistan: 77Soghan, near Jiroft, Kerman, …Soghan, near Jiroft, Kerman, Iran: 33NamibiaNamibia: 33+1 more+1 more: 33
n / missing85 / 0
Classes11
Balance (entropy)0.95
Imbalance ratio6
Top classTsumeb mine, Tsumeb, Otavi District, Oshikoto, Namibia (18)

acquisition_metadata

metadata · categorical
acquisition_metadata classesLaser parallel to -b* (0 -1 0…Laser parallel to -b* (0 -1 0). Fiducial mark perpendicular to laser is parallel to c [0 0 1] | Powder | a: 12.0587 b: 12.0587 c: 12.0587 alpha: 90 beta: 90 gamma: 90 volume: 1753.49 crystal system: cubic: 33Laser parallel to a* (1 0 0).…Laser parallel to a* (1 0 0). Fiducial mark perpendicular to laser is parallel to c [0 0 1] | Powder | a: 12.0646 b: 12.0646 c: 12.0646 alpha: 90 beta: 90 gamma: 90 volume: 1756.06 crystal system: cubic: 33Laser parallel to c* (0 0 1).…Laser parallel to c* (0 0 1). Fiducial mark perpendicular to laser is parallel to a [1 0 0] | Powder | a: 6.9614 b: 8.4787 c: 5.3985 alpha: 90 beta: 90 gamma: 90 volume: 318.64 crystal system: orthorhombic: 33Laser parallel to b* (0 1 0).…Laser parallel to b* (0 1 0). Fiducial mark perpendicular to laser is parallel to c [0 0 1] | Powder | a: 6.9614 b: 8.4787 c: 5.3985 alpha: 90 beta: 90 gamma: 90 volume: 318.64 crystal system: orthorhombic: 33Laser parallel to a* (1 0 0).…Laser parallel to a* (1 0 0). Fiducial mark perpendicular to laser is parallel to -b [0 -1 0] | Powder | a: 6.9614 b: 8.4787 c: 5.3985 alpha: 90 beta: 90 gamma: 90 volume: 318.64 crystal system: orthorhombic: 33Laser parallel to b* (0 1 0).…Laser parallel to b* (0 1 0). Fiducial mark perpendicular to laser is parallel to c [0 0 1] | Powder | a: 5.1471 b: 5.213 c: 5.3148 alpha: 90 beta: 99.215 gamma: 90 volume: 140.766 crystal system: monoclinic: 33Laser parallel to (1 0 1). Fi…Laser parallel to (1 0 1). Fiducial mark perpendicular to laser is parallel to b [0 1 0] | Powder | a: 5.1471 b: 5.213 c: 5.3148 alpha: 90 beta: 99.215 gamma: 90 volume: 140.766 crystal system: monoclinic: 33Laser parallel to -a* (-1 0 0…Laser parallel to -a* (-1 0 0). Fiducial mark perpendicular to laser is parallel to -b [0 -1 0] | Powder | a: 8.8823 b: 5.451 c: 7.151 alpha: 90 beta: 90 gamma: 90 volume: 346.23 crystal system: orthorhombic: 33Laser parallel to -c* (0 0 -1…Laser parallel to -c* (0 0 -1). Fiducial mark perpendicular to laser is parallel to -a [-1 0 0] | Powder | a: 8.8823 b: 5.451 c: 7.151 alpha: 90 beta: 90 gamma: 90 volume: 346.23 crystal system: orthorhombic: 33Laser parallel to b* (0 1 0).…Laser parallel to b* (0 1 0). Fiducial mark perpendicular to laser is parallel to -c [0 0 -1] | Powder | a: 8.8823 b: 5.451 c: 7.151 alpha: 90 beta: 90 gamma: 90 volume: 346.23 crystal system: orthorhombic: 33+10 more+10 more: 3030
n / missing85 / 0
Classes30
Balance (entropy)0.99
Imbalance ratio3
Top classLaser parallel to -b* (0 -1 0). Fiducial mark perpendicular to laser is parallel to c [0 0 1] | Powder | a: 12.0587 b: 12.0587 c: 12.0587 alpha: 90 beta: 90 gamma: 90 volume: 1753.49 crystal system: cubic (3)
Constant metadata 10
  • spectroscopy_typeRAMAN
  • axis_unitcm^-1
  • axis_min51.43
  • axis_max1570
  • n_points_original1,340
  • laser_wavelength514
  • quality_flagsThe identification of this mineral has been confirmed by X-ray diffraction and chemical analysis
  • citationLafuente, B., Downs, R. T., Yang, H., Stone, N. The Power of Databases: The RRUFF Project. Highlights in Mineralogical Crystallography, T Armbruster and R M Danisi, eds., Berlin, Germany, W. De Gruyter 2015, 1-30.
  • license_or_termsmanual_review_needed, redistribution not cleared
  • notesRaman Processed, common-axis subset, no interpolation

1 variable(s) omitted (no recorded values).

Alignment

Alignment levelobservation
Sample id availableno
Samples85
Observations (total)85
Reps per samplemin 1 · mean 1 · max 1

Provenance & citation

ContributorRRUFF
Origin · url [open]https://www.rruff.net/zipped_data_files/raman/excellent_oriented.zip
Origin · url [open]https://www.rruff.net/
Origin · url [open]https://www.rruff.net/about/download-data/
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.
RedistributionRedistribution not cleared; verify source terms before release.
Content version1.0.0
Schema / protocol2.0
Content hash228142208c9b8701…
Processing hash2dff7ae808b19048…
Metadata hashec2f9365a59927dc…

Load this dataset

# pip install nirs4all-datasets
from nirs4all_datasets import get

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

Metadata downloads are available for public datasets only. The dataset bytes are never served here — fetch them from the origin / DOI above.