Table 2 Summary of best PLSR models developed based on the FT-NIR, FT-MIR and FT-NIR-MIR fused spectra of bromoform standards (n = 12) and extracts (n = 35).

From: Validation and comparison of GC-MS, FT-MIR, and FT-NIR techniques for rapid bromoform quantification in Asparagopsis taxiformis extracts

Sample types

Spectrum types

Wavenumber

(cm− 1)

Spectral viables

Units

no. latent variable

R2_C

RMSEC

R2CV

RMSECV

CVBias

Standards

FT-MIR

649.253–3998.26.253.26

2348

ppm

4

0.94

8.5

0.64

21.23

−2.66783

Standards

FT-MIR

693.488, 719.173, 1031.67, 1038.81–1040.23.81.23, 1865–1867.85.85, 2851.01–2855.29.01.29, 2922.35, 3300.49, 3329.03–3330.46.03.46, 3336.16–3337.59.16.59, 3928.34–3929.77.34.77

20

ppm

4

0.99

3.29

0.97

6.13

−0.56791

Samples

FT-MIR

649.253–3998.26.253.26

2348

ppm

9

0.96

3.36

0.5

12.59

−0.24595

Samples

FT-MIR

653.534, 657.815, 663.523, 679.219, 683.5, 692.062, 849.024, 1038.81, 2341.59, 3230.57, 3243.41, 3251.97, 3260.54–3261.96.54.96, 3264.82, 3270.53, 3274.81, 3280.51, 3320.47, 3349.01, 3376.12, 3408.94

22

ppm

9

0.99

1.36

0.95

3.59

0.33002

Standards

FT-NIR

3997.637–11495.71.637.71

2625

ppm

7

0.98

4.35

0.01

54.49

−3.44726

Standards

FT-NIR

3997.64–4000.49.64.49, 4326.25, 4354.82, 4434.83, 4503.41, 4523.42, 4860.6, 4874.89, 5149.21–5152.06.21.06

11

ppm

7

1

1.01

0.99

4.13

0.373574

Samples

FT-NIR

3997.637–11495.71.637.71

2625

ppm

5

0.74

8.35

0.54

11.5

−0.53524

Samples

FT-NIR

4020.5–4023.35.5.35, 4043.36–4046.21.36.21, 4117.65, 4154.8, 4206.23, 4297.67–4300.53.67.53,4309.1, 4394.83, 4420.55, 4437.69–4440.55.69.55, 4480.55–4483.41.55.41, 4503.41,4511.99, 4537.7–4546.28.7.28, 4783.45,4797.74, 4806.31, 4817.74–4820.6.74.6, 4837.74, 5649.27–5663.56.27.56

34

ppm

8

0.97

2.79

0.88

5.68

0.413

Standards

FT-MIR-NIR

649.253–11495.71.253.71

4973

ppm

4

0.92

9.89

0.04

41.6

−5.9923

Standards

FT-MIR-NIR

719.173, 1038.81–1040.23.81.23, 1865–1866.43.43, 2851.01–2855.29.01.29, 2920.93–2922.35.93.35, 3300.49, 3336.16, 4460.55, 4491.98–4494.84.98.84, 4797.74, 4823.45–4826.31.45.31

19

ppm

4

0.99

2.57

0.96

6.66

−0.95785

Samples

FT-MIR-NIR

649.253–11495.71.253.71

4973

ppm

6

0.81

7.19

0.55

11.35

0.10744

Samples

FT-MIR-NIR

652.107, 656.388,667.804,680.646,690.635,3233.43,3251.97,3261.96, 3270.53,3274.81,3323.32,3367.56,3374.69,3421.78,4209.09,4503.41, 4543.42,4766.3, 5657.84

19

ppm

8

0.99

1.79

0.94

3.9

0.200053

  1. Abbreviations in the table are as follows: R2C (coefficient of determination of calibration); RMSEC (root mean square error of calibration); R2CV (coefficient of determination of cross-validation); RMSECV (root mean square error of cross-validation); and CV (cross-validation).
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