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Table 1 PLS model performance with different pretreatments

From: Online near-infrared analysis coupled with MWPLS and SiPLS models for the multi-ingredient and multi-phase extraction of licorice (Gancao)

Quality parameter

Pretreatments

Latent

Calibration set

Validation set

Prediction set

factors

RMSEC

R2

RMSECV

R2

RMSEP

R2

Glycyrrhizic

Raw

5

0.0364

0.9960

0.0453

0.9940

0.0479

0.9903

acid

SG (9)

5

0.0495

0.9926

0.0662

0.9872

0.1023

0.9556

 

SG (11)

5

0.0496

0.9926

0.0657

0.9874

0.0447

0.9915

 

SG (11) + 1D

5

0.0980

0.9710

0.2550

0.8100

0.2045

0.8225

 

SG (11) + 2D

5

0.4151

0.4800

0.5397

0.1493

0.5121

0.1128

 

MSC

4

0.0775

0.9819

0.0948

0.9738

0.0847

0.9695

 

SNV

4

0.0783

0.9815

0.0955

0.9734

0.0861

0.9686

 

OSC

1

0.0234

0.9984

0.0274

0.9978

0.1004

0.9587

 

WDS

5

0.0484

0.9929

0.0620

0.9888

0.0379

0.9941

 

Normalize

5

0.0381

0.9956

0.0607

0.9892

0.0495

0.9896

Liquiritin

Raw

4

0.0137

0.9909

0.0182

0.9844

0.0090

0.9958

 

SG (9)

4

0.0138

0.9906

0.0163

0.9874

0.0121

0.9924

 

SG (11)

5

0.0139

0.9906

0.0163

0.9874

0.0122

0.9923

 

SG (11) + 1D

5

0.0225

0.9752

0.0587

0.8370

0.0465

0.8885

 

SG (11) + 2D

5

0.1031

0.4798

0.1320

0.1746

0.1192

0.2671

 

MSC

4

0.0146

0.9896

0.0180

0.9846

0.0158

0.9871

 

SNV

4

0.0148

0.9893

0.0181

0.9845

0.0161

0.9866

 

OSC

1

0.0050

0.9988

0.0058

0.9984

0.0161

0.9866

 

WDS

4

0.0144

0.9899

0.0166

0.9869

0.0126

0.9918

 

Normalize

3

0.0185

0.9832

0.0217

0.9778

0.0165

0.9859

Isoliquiritin

Raw

4

0.0038

0.9339

0.0044

0.9151

0.0029

0.9545

 

SG (9)

4

0.0039

0.9302

0.0044

0.9134

0.0029

0.9554

 

SG (11)

4

0.0004

0.9293

0.0045

0.9129

0.0029

0.9555

 

SG (11) + 1D

5

0.0028

0.9652

0.0066

0.8081

0.0050

0.8636

 

SG (11) + 2D

1

0.0111

0.4320

0.0146

0.0686

0.0130

0.0865

 

MSC

4

0.0035

0.9441

0.0042

0.9224

0.0034

0.9388

 

SNV

4

0.0035

0.9432

0.0042

0.9220

0.0034

0.9388

 

OSC

1

0.0020

0.9988

0.0021

0.9987

0.0144

0.9169

 

WDS

2

0.0058

0.9301

0.0062

0.9089

0.0070

0.9049

 

Normalize

4

0.0038

0.9335

0.0044

0.9142

0.0032

0.9467

Total flavonoids

Raw

4

0.0717

0.9870

0.0785

0.9849

0.0484

0.9927

 

SG (9)

5

0.0739

0.9862

0.0953

0.9778

0.0590

0.9891

 

SG (11)

5

0.0734

0.9864

0.0956

0.9776

0.0922

0.9734

 

SG (11) + 1D

5

0.1062

0.9752

0.2984

0.7823

0.1950

0.8811

 

SG (11) + 2D

1

0.4615

0.4621

0.5937

0.1381

0.5538

0.0411

 

MSC

4

0.0645

0.9895

0.0925

0.9791

0.0623

0.9879

 

SNV

4

0.0902

0.9795

0.1084

0.9713

0.0973

0.9704

 

OSC

1

0.0903

0.9794

0.1081

0.9715

0.0989

0.9695

 

WDS

5

0.0412

0.9957

0.0450

0.9951

0.1480

0.9315

 

Normalize

5

0.0722

0.9868

0.0890

0.9807

0.0539

0.9909

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