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Mendeley diesel and biodiesel FTIR OPUS

mendeley · MIR

Mendeley diesel and biodiesel FTIR OPUS. v2.0 standardized NIRS package: 1 spectral source(s), 3 declared target(s). Auto-generated from dataset_card.json (verify before publication).

nirv2mendeley
30
samples
3,069
wavelengths
1
sources
3
targets
19
metadata
MIR
family

Dataset property explorer

Mean profile risk0.25
Highest axisArtefacts locaux · 1.00
Diagnostics8
Sources profiled1
Mendeley diesel and biodiesel FTIR OPUS property profile0.250.50.751integritynoiseartefactsbaselinePCA outliersreferencerepeatabilitystructureMendeley diesel and biodiesel FTIR OPUS profileintegrity: 0.00noise: 0.00artefacts: 1.00baseline: 0.20PCA outliers: 0.30reference: 0.08repeatability: 0.00structure: 0.45Mendeley diesel…0 center · 1 outer ring · outward = stronger anomaly / heterogeneity signal

Profile axes

Intégrité0.00
Artefacts locaux1.00
Bruit0.00
Outliers PCA0.30
Distance à la référence0.08
Répétabilité0.00
Baseline / forme0.20
Structure multi-régimes0.45
Diagnostic hypotheses00.250.50.751hypothesis scoreSplice / raccord détecteursSplice / raccord détecteurs: 0.590.59Erreur interpolation / réécha…Erreur interpolation / rééchantillonnage: 0.540.54Signature VERA25-likeSignature VERA25-like: 0.430.43Différence de sonde / géométr…Différence de sonde / géométrie: 0.260.26Erreur calibration / référenc…Erreur calibration / référence blanche: 0.230.23Spectre très bruitéSpectre très bruité: 0.200.20Spectre hors domaine valideSpectre hors domaine valide: 0.200.20Spectre saturé / clippingSpectre saturé / clipping: 0.190.19
DiagnosticScoreForceSignauxInterprétation probable
Splice / raccord détecteursX0.59moyenneSpike rate 1.00, Jump rate 1.00, SNR non dégradé 1.00Rupture aux jonctions de détecteurs, calibration locale ou sonde différente.
Erreur interpolation / rééchantillonnageX0.54moyenneSpike rate 1.00, Jump rate 1.00, SNR normal/élevé 1.00Artefacts numériques ou traitement spectral incorrect.
Signature VERA25-likeX0.43moyenneSpike rate 1.00, Jump rate 1.00, Mahalanobis / T2 0.30Combinaison possible changement de sonde + splice, amplifiée par géométrie, fond ou calibration.
Différence de sonde / géométrieX0.26faibleMahalanobis / T2 0.30, Baseline/mean/area 0.20Modification de l'illumination, collecte, angle ou distance sonde-échantillon.
Erreur calibration / référence blancheX0.23faibleartefacts locaux 1.00, Mahalanobis / T2 0.30, Baseline/mean/area 0.20Décalage systématique entre campagnes, instruments ou référence blanche.
Spectre très bruitéX0.20faibleSpike rate 1.00Faible signal, problème détecteur, lampe ou acquisition instable.
Spectre hors domaine valideX0.20faibleStructure PCA 0.45, Mahalanobis / T2 0.30Variété, espèce, lot ou condition différente mais physiquement plausible.
Spectre saturé / clippingX0.19faibleJump rate 1.00, Baseline/mean/area 0.20Détecteur saturé ou dynamique insuffisante.

Spectral sources

OPUS transmittance spectra

X · MIR · Bruker Invenio-R ATR
OPUS transmittance spectra spectra0.60.81.01.202,0004,0006,000q05-q95 envelopeq25-q75 envelopemedian spectrummedianq25–q75q05–q95wavelength / cm-15996.7cm-1 — median 1.001 (q25–q75 0.9997–1.002)5954.3cm-1 — median 1.001 (q25–q75 0.9996–1.002)5911.9cm-1 — median 1.007 (q25–q75 1.006–1.008)5869.4cm-1 — median 1.007 (q25–q75 1.006–1.009)5827cm-1 — median 1.009 (q25–q75 1.008–1.01)5784.6cm-1 — median 1.005 (q25–q75 1.004–1.007)5742.1cm-1 — median 1.006 (q25–q75 1.005–1.007)5697.8cm-1 — median 1.008 (q25–q75 1.006–1.009)5655.3cm-1 — median 1.001 (q25–q75 0.9996–1.002)5612.9cm-1 — median 0.9995 (q25–q75 0.9983–1)5570.5cm-1 — median 0.9994 (q25–q75 0.9982–1)5528cm-1 — median 0.9989 (q25–q75 0.9979–1)5485.6cm-1 — median 0.9994 (q25–q75 0.9983–1)5443.2cm-1 — median 0.9989 (q25–q75 0.9983–1.001)5400.7cm-1 — median 0.9999 (q25–q75 0.9986–1.001)5358.3cm-1 — median 0.9993 (q25–q75 0.9979–1.001)5315.9cm-1 — median 0.9986 (q25–q75 0.9977–1)5273.4cm-1 — median 0.9984 (q25–q75 0.9973–0.9995)5231cm-1 — median 0.9985 (q25–q75 0.9974–0.9997)5188.5cm-1 — median 0.9983 (q25–q75 0.9973–0.9995)5146.1cm-1 — median 0.9987 (q25–q75 0.9973–0.9999)5101.8cm-1 — median 0.9985 (q25–q75 0.9972–0.9993)5059.3cm-1 — median 0.9985 (q25–q75 0.997–0.9993)5016.9cm-1 — median 0.9989 (q25–q75 0.9973–0.9996)4974.4cm-1 — median 0.9982 (q25–q75 0.9971–0.9994)4932cm-1 — median 0.9987 (q25–q75 0.9974–0.9997)4889.6cm-1 — median 0.9991 (q25–q75 0.9977–1)4847.1cm-1 — median 0.9986 (q25–q75 0.9975–0.9995)4804.7cm-1 — median 0.9984 (q25–q75 0.9973–0.9995)4762.3cm-1 — median 0.9981 (q25–q75 0.997–0.9991)4719.8cm-1 — median 0.9981 (q25–q75 0.997–0.9992)4677.4cm-1 — median 0.998 (q25–q75 0.9971–0.999)4635cm-1 — median 0.998 (q25–q75 0.997–0.9989)4592.5cm-1 — median 0.998 (q25–q75 0.9969–0.9992)4550.1cm-1 — median 0.9983 (q25–q75 0.9972–0.999)4505.7cm-1 — median 0.9981 (q25–q75 0.9968–0.999)4463.3cm-1 — median 0.998 (q25–q75 0.9969–0.9987)4420.9cm-1 — median 0.9966 (q25–q75 0.996–0.9975)4378.4cm-1 — median 0.9954 (q25–q75 0.9946–0.9959)4336cm-1 — median 0.9937 (q25–q75 0.9931–0.9942)4293.6cm-1 — median 0.9949 (q25–q75 0.9941–0.9953)4251.1cm-1 — median 0.9939 (q25–q75 0.9933–0.9947)4208.7cm-1 — median 0.9947 (q25–q75 0.9942–0.9954)4166.3cm-1 — median 0.9946 (q25–q75 0.994–0.9952)4123.8cm-1 — median 0.995 (q25–q75 0.9944–0.9956)4081.4cm-1 — median 0.9951 (q25–q75 0.9945–0.9956)4039cm-1 — median 0.9954 (q25–q75 0.9948–0.996)3996.5cm-1 — median 0.9957 (q25–q75 0.9949–0.9965)3954.1cm-1 — median 0.9961 (q25–q75 0.9952–0.9966)3909.7cm-1 — median 0.9964 (q25–q75 0.9956–0.9971)3867.3cm-1 — median 0.9962 (q25–q75 0.9953–0.9967)3824.9cm-1 — median 0.9961 (q25–q75 0.9955–0.9967)3782.4cm-1 — median 0.9969 (q25–q75 0.9962–0.9975)3740cm-1 — median 0.9968 (q25–q75 0.9962–0.9974)3697.6cm-1 — median 0.9974 (q25–q75 0.9969–0.9981)3655.1cm-1 — median 0.9971 (q25–q75 0.9967–0.9979)3612.7cm-1 — median 0.9973 (q25–q75 0.9966–0.9979)3570.3cm-1 — median 0.9977 (q25–q75 0.9968–0.9982)3527.8cm-1 — median 0.9975 (q25–q75 0.9965–0.998)3485.4cm-1 — median 0.9973 (q25–q75 0.9966–0.998)3443cm-1 — median 0.997 (q25–q75 0.996–0.9975)3400.5cm-1 — median 0.9968 (q25–q75 0.9959–0.9974)3358.1cm-1 — median 0.9969 (q25–q75 0.9959–0.9974)3313.7cm-1 — median 0.9971 (q25–q75 0.9961–0.9977)3271.3cm-1 — median 0.9969 (q25–q75 0.9961–0.9974)3228.9cm-1 — median 0.9969 (q25–q75 0.996–0.9974)3186.4cm-1 — median 0.9958 (q25–q75 0.9951–0.9964)3144cm-1 — median 0.9955 (q25–q75 0.9949–0.9961)3101.6cm-1 — median 0.9947 (q25–q75 0.9943–0.9954)3059.1cm-1 — median 0.9904 (q25–q75 0.9897–0.9908)3016.7cm-1 — median 0.9811 (q25–q75 0.9803–0.9819)2974.3cm-1 — median 0.9245 (q25–q75 0.9224–0.9264)2931.8cm-1 — median 0.689 (q25–q75 0.6835–0.6943)2889.4cm-1 — median 0.8165 (q25–q75 0.8142–0.8203)2847cm-1 — median 0.7676 (q25–q75 0.7642–0.7699)2804.5cm-1 — median 0.9747 (q25–q75 0.9742–0.9752)2762.1cm-1 — median 0.9879 (q25–q75 0.9872–0.9883)2717.7cm-1 — median 0.9873 (q25–q75 0.9866–0.9878)2675.3cm-1 — median 0.9881 (q25–q75 0.9876–0.9885)2632.9cm-1 — median 0.9918 (q25–q75 0.9913–0.9923)2590.4cm-1 — median 0.9944 (q25–q75 0.9938–0.9952)2548cm-1 — median 0.9965 (q25–q75 0.9961–0.9971)2505.5cm-1 — median 0.9976 (q25–q75 0.997–0.9981)2463.1cm-1 — median 0.9977 (q25–q75 0.9973–0.9982)2420.7cm-1 — median 0.9973 (q25–q75 0.997–0.9978)2378.2cm-1 — median 0.9966 (q25–q75 0.9964–0.9974)2335.8cm-1 — median 0.9961 (q25–q75 0.9958–0.9972)2293.4cm-1 — median 0.9975 (q25–q75 0.9972–0.9982)2250.9cm-1 — median 0.9987 (q25–q75 0.9982–0.9991)2208.5cm-1 — median 0.9993 (q25–q75 0.9988–0.9999)2166.1cm-1 — median 1 (q25–q75 0.9999–1.001)2121.7cm-1 — median 0.9991 (q25–q75 0.9989–0.9995)2079.3cm-1 — median 0.9991 (q25–q75 0.9987–0.9996)2036.8cm-1 — median 1 (q25–q75 0.9994–1)1994.4cm-1 — median 0.9993 (q25–q75 0.9986–0.9995)1952cm-1 — median 0.9991 (q25–q75 0.9988–0.9995)1909.5cm-1 — median 0.998 (q25–q75 0.9976–0.9984)1867.1cm-1 — median 0.9972 (q25–q75 0.9967–0.9976)1824.7cm-1 — median 0.9966 (q25–q75 0.9963–0.9971)1782.2cm-1 — median 0.9936 (q25–q75 0.9931–0.9943)1739.8cm-1 — median 0.9578 (q25–q75 0.9559–0.9677)1697.4cm-1 — median 0.9911 (q25–q75 0.9906–0.9917)1654.9cm-1 — median 0.992 (q25–q75 0.9913–0.9925)1612.5cm-1 — median 0.986 (q25–q75 0.9853–0.9868)1570.1cm-1 — median 0.9894 (q25–q75 0.9887–0.9899)1525.7cm-1 — median 0.9869 (q25–q75 0.9863–0.9875)1483.3cm-1 — median 0.9642 (q25–q75 0.963–0.9649)1440.8cm-1 — median 0.8972 (q25–q75 0.8947–0.9)1398.4cm-1 — median 0.975 (q25–q75 0.9744–0.9754)1356cm-1 — median 0.9567 (q25–q75 0.9554–0.958)1313.5cm-1 — median 0.9676 (q25–q75 0.9668–0.9686)1271.1cm-1 — median 0.9683 (q25–q75 0.9673–0.9693)1228.7cm-1 — median 0.9665 (q25–q75 0.9654–0.9694)1186.2cm-1 — median 0.9609 (q25–q75 0.9591–0.9655)1143.8cm-1 — median 0.9671 (q25–q75 0.9661–0.9693)1101.4cm-1 — median 0.9741 (q25–q75 0.9737–0.9753)1058.9cm-1 — median 0.9746 (q25–q75 0.9733–0.9752)1016.5cm-1 — median 0.9712 (q25–q75 0.9701–0.9721)974.06cm-1 — median 0.9741 (q25–q75 0.9729–0.9746)929.7cm-1 — median 0.9756 (q25–q75 0.9744–0.9762)887.26cm-1 — median 0.9696 (q25–q75 0.9691–0.9704)844.83cm-1 — median 0.9674 (q25–q75 0.9661–0.9694)802.39cm-1 — median 0.9593 (q25–q75 0.9574–0.9611)759.96cm-1 — median 0.9572 (q25–q75 0.9564–0.9584)717.52cm-1 — median 0.9374 (q25–q75 0.9363–0.939)675.09cm-1 — median 0.9817 (q25–q75 0.9797–0.9831)632.66cm-1 — median 0.9826 (q25–q75 0.9804–0.9842)590.22cm-1 — median 0.9803 (q25–q75 0.9772–0.9819)547.79cm-1 — median 0.9781 (q25–q75 0.9762–0.9796)505.35cm-1 — median 0.9805 (q25–q75 0.9788–0.9818)462.92cm-1 — median 0.977 (q25–q75 0.9753–0.9792)420.48cm-1 — median 0.9765 (q25–q75 0.9744–0.9778)378.05cm-1 — median 0.977 (q25–q75 0.9751–0.9793)333.69cm-1 — median 0.9714 (q25–q75 0.9693–0.9742)291.25cm-1 — median 0.9712 (q25–q75 0.9672–0.9741)248.82cm-1 — median 0.9634 (q25–q75 0.9577–0.9667)206.38cm-1 — median 0.9519 (q25–q75 0.9422–0.9617)163.95cm-1 — median 0.9556 (q25–q75 0.9476–0.9617)121.52cm-1 — median 0.8968 (q25–q75 0.8512–0.9333)79.082cm-1 — median 0.9487 (q25–q75 0.8785–1.048)

Sampling

Wavelengths3,069
Axis range79.08–5997 cm-1
Mean spacing1.93 cm-1
Griduniform
Observations30

Signal & quality

Value range0.58 – 1.24
Mean range0.601 – 1.01
Mean level0.983
Area5817
PTP0.4091
Noise RMS7.9207e-05
SNR1.2e+04
SNR dB8e+01 dB
Dynamic range0.409
Smoothness0.004657
Saturated0.0%
X-outliers9

Integrity & artefacts

NaN ratio0.00%
Inf count0
Zero ratio0.00%
Spike count6,254
Spike rate6.80%
Jump count8,058
Jump rate8.75%
Clip fraction0.00%

Shape & reference

Baseline slope0.042705
Curvature RMS0.0045006
D1 RMS0.0048659
RMS to mean0.0063197
RMS p950.01018
SAM to mean0.0062993
SAM p950.010189
Affine offset p950.11111
Affine gain p95 Δ0.11301
Affine residual p950.0096854
Xcorr lag p950

Outliers & repeatability

PCA Q p95/median1.4
Hotelling T2 p95/median1.5
Mahalanobis H p95/median1.2
Repeat groups0

Dimensionality (PCA)

Effective rank10
PCs → 95% var14
PCs → 99% var21
Top-10 cum. var90.7%
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%0.00faibleNormalExport, saturationcount(X == 0) / count(finite X)alert = min(1, zero_ratio / 0.05)
Amplitude globaleMean reflectanceamplitude.mean_reflectance0.982950.20faibleTrop sombreFond, géométriemean(X finite)alert reuses baseline/shape drift because absolute reflectance ranges are technology-dependent
Amplitude globaleArea under curveamplitude.area_under_curve5816.80.20faibleNormalDistance 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_peak0.409120.00faibleVariabilité forteSaturationmax(mean_spectrum) - min(mean_spectrum)alert increases when dynamic range is abnormally flat
Amplitude globaleVarianceamplitude.variance0.00161780.00faibleNormal ou hétérogèneMauvais contactvar(X finite)alert increases when variance/dynamic range is abnormally flat
BruitNoise RMSnoise.noise_rms7.9207e-050.00faibleStableLampe, détecteurmedian MAD(second derivative) * 1.4826 / sqrt(6)alert = noise_rms / signal_scale, saturated at 5%
BruitSNRnoise.snr124100.00faibleBon signalAcquisitionmean(abs(X)) / noise_rmsalert decreases with SNR dB; >=40 dB is treated as low alert
BruitBandwise SNRnoise.bandwise_snr_min27.520.18faibleZone 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_count6,2541.00fortArtefactsCosmic rays, splicecount robust outliers in second derivativealert follows spike_rate, saturated at 1%
Artefacts locauxSpike rateartefacts.spike_rate6.8%1.00fortSpectre suspectInterpolationspike_count / (n_samples * (n_features - 2))alert = min(1, spike_rate / 0.01)
Artefacts locauxJump countartefacts.jump_count8,0581.00fortRaccord détecteurSplicecount robust outliers in first derivativealert follows jump_rate, saturated at 1%
Artefacts locauxJump rateartefacts.jump_rate8.75%1.00fortProblème spectralCalibrationjump_count / (n_samples * (n_features - 1))alert = min(1, jump_rate / 0.01)
Artefacts locauxClip fractionartefacts.clip_fraction0.00217%0.00faibleNormalDétecteur saturéfraction of finite cells equal to repeated min/max extremaalert = min(1, clip_fraction / 0.01)
Forme spectraleBaseline slopeshape.baseline_slope0.0427050.09faibleStableÉclairementlinear slope of mean_spectrum over normalized axisalert = abs(slope / signal_scale), saturated at 0.5
Forme spectraleCurvature RMSshape.curvature_rms0.00450060.46moyenForme inhabituelleFond, splicemedian RMS(second derivative per spectrum)alert = curvature_rms / signal_scale, saturated at 1%
Forme spectraleD1 RMSshape.d1_rms0.00486590.10faiblePlatBiologie ou artefactmedian RMS(first derivative per spectrum)alert = d1_rms / signal_scale, saturated at 5%
Outliers multivariésPCA Q (SPE)outliers.pca_q_ratio1.38410.17faibleConformeArtefact, mélangep95(Q/SPE residual) / median(Q/SPE residual)alert = min(1, pca_q_ratio / 8)
Outliers multivariésHotelling T²outliers.hotelling_t2_ratio1.47990.18faibleCentralVariabilité naturellep95(Hotelling T2) / median(Hotelling T2)alert = min(1, hotelling_t2_ratio / 8)
Outliers multivariésMahalanobis Houtliers.mahalanobis_h_ratio1.21580.30faiblePopulation normaleDomaine différentp95(sqrt(T2)) / median(sqrt(T2))alert = min(1, mahalanobis_h_ratio / 4)
Comparaison à référenceRMS to mean spectrumreference.rms_to_mean_spectrum_p950.010180.04faibleTypiqueDomain 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_p950.0101890.03faibleSimilaireFond, 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_density2.64180.45moyenSous-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_p951.35210.18faiblePopulation normaleCas raresp95 approximate LOF from PCA-score kNN distancesalert = min(1, max(0, LOF_p95 - 1) / 2)
Structure du datasetIsolation Forest scorestructure.isolation_forest_score_p950.524080.45moyenSpectre atypiqueDiverses causesp95 IsolationForest anomaly score on PCA scoresalert follows structure complexity; raw score is implementation-dependent
X PCA score plot-0.50-0.250.000.250.50-0.6-0.4-0.20.00.20.4PC1 -0.1001 · PC2 0.1411PC1 0.273 · PC2 0.1188PC1 -0.3188 · PC2 0.1195PC1 0.04995 · PC2 -0.1556PC1 -0.08334 · PC2 0.1302PC1 -0.1082 · PC2 0.2124PC1 0.3172 · PC2 0.09169PC1 -0.06178 · PC2 0.006667PC1 0.05944 · PC2 0.2801PC1 0.2516 · PC2 0.06229PC1 -0.3816 · PC2 -0.05037PC1 -0.1525 · PC2 0.01831PC1 -0.1964 · PC2 0.08672PC1 0.2036 · PC2 -0.08524PC1 0.478 · PC2 -0.09895PC1 0.4377 · PC2 -0.2056PC1 -0.1842 · PC2 0.02074PC1 -0.1657 · PC2 0.03324PC1 -0.08879 · PC2 0.07351PC1 -0.1884 · PC2 -0.0309PC1 0.3385 · PC2 -0.0009759PC1 -0.1757 · PC2 -0.3403PC1 -0.2674 · PC2 -0.4861PC1 0.1437 · PC2 0.07214PC1 0.1816 · PC2 -0.09806PC1 -0.07257 · PC2 -0.1393PC1 -0.05357 · PC2 -0.04093PC1 -0.02123 · PC2 0.0951PC1 -0.1569 · PC2 0.1695PC1 0.043 · PC2 0.0003254PC1 (31.0%)PC2 (15.5%)30 scores
PCA explained variance0%25%50%75%100%PC1: 31.0% (cumulative 31.0%)1PC2: 15.5% (cumulative 46.5%)2PC3: 10.3% (cumulative 56.9%)3PC4: 8.8% (cumulative 65.7%)4PC5: 7.8% (cumulative 73.5%)5PC6: 5.3% (cumulative 78.9%)6PC7: 4.6% (cumulative 83.5%)7PC8: 2.9% (cumulative 86.4%)8PC9: 2.3% (cumulative 88.7%)9PC10: 2.0% (cumulative 90.7%)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 3

fuel_blend_class

target · categorical
fuel_blend_class classesB10B10: 2020B7B7: 1010
n / missing30 / 0
Classes2
Balance (entropy)0.92
Imbalance ratio2
Top classB10 (20)

product_name

target · categorical
product_name classesDIESEL MAX B10DIESEL MAX B10: 66BIODIESEL B10 EURO 5BIODIESEL B10 EURO 5: 55TURBO DIESEL E5TURBO DIESEL E5: 33BIODIESEL B7 EURO5 PREMIUMBIODIESEL B7 EURO5 PREMIUM: 33B10 EURO 5 BIO DIESELB10 EURO 5 BIO DIESEL: 22EURO5 B10 DIESEL W TECHROND/B…EURO5 B10 DIESEL W TECHROND/BULK: 22SHELL FUELSAVE DIESEL EURO 5 …SHELL FUELSAVE DIESEL EURO 5 B10 MAINGRADE BULK: 22INFINITI DIESELINFINITI DIESEL: 11B7 EURO 5 BIO DIESELB7 EURO 5 BIO DIESEL: 11EURO5 B7 POWERD W TECHROND/BU…EURO5 B7 POWERD W TECHROND/BULK: 11+4 more+4 more: 44
n / missing30 / 0
Classes14
Balance (entropy)0.92
Imbalance ratio6
Top classDIESEL MAX B10 (6)

brand

target · categorical
brand classesPetronasPetronas: 88BHPetrolBHPetrol: 55Petron (PMRMB)Petron (PMRMB): 55CaltexCaltex: 44ShellShell: 44PetronPetron: 33Petron (PFISB)Petron (PFISB): 11
n / missing30 / 0
Classes7
Balance (entropy)0.94
Imbalance ratio8
Top classPetronas (8)

Metadata 1

lot_number

metadata · categorical
n / missing30 / 0
Classes30
Balance (entropy)1
Imbalance ratio1
Top classDE5_BP1_433 (1)
Constant metadata 18
  • api_urlhttps://data.mendeley.com/public-api/datasets/d7sx7bf2hk/snapshot/1
  • files_api_urlhttps://data.mendeley.com/public-api/datasets/d7sx7bf2hk/files?folder_id=root&version=1&$start=0&$limit=1000
  • doi_dataset10.17632/d7sx7bf2hk.1
  • 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_typeFTIR
  • spectral_signaltransmittance
  • axis_unitcm-1
  • axis_min79.08
  • axis_max5997
  • n_points_original3,069
  • decodernirs4all-formats
  • decoder_signaltransmittance
  • notesBruker OPUS binary decoded with nirs4all-formats 0.2.10, sample metadata transcribed from official Mendeley record description.

Alignment

Alignment levelsample
Sample id availableyes
Samples30
Observations (total)30
Reps per samplemin 1 · mean 1 · max 1

Provenance & citation

ContributorExperimental raw data of B7 and B10
Origin · url [open]https://data.mendeley.com/datasets/d7sx7bf2hk/1
Origin · url [open]https://data.mendeley.com/public-api/datasets/d7sx7bf2hk/snapshot/1
Origin · url [open]https://data.mendeley.com/public-api/datasets/d7sx7bf2hk/files?folder_id=root&version=1&$start=0&$limit=1000
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.
RedistributionOfficial Mendeley Data public API reports CC BY 4.0.
Content version1.0.0
Schema / protocol2.0
Content hash0a0b90cdbdafb918…
Processing hashce309778f347fe61…
Metadata hash4bbc2b82a98bed5e…

Load this dataset

# pip install nirs4all-datasets
from nirs4all_datasets import get

ds = get("mendeley_diesel_biodiesel_ftmir_opus")            # 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.