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Table 2 PLSR coefficients of determination (R2) and root mean square errors (RMSE) for determination of citric acid (for P. glabrum), with the number of components in parenthesis (A opt ); CV cross validation, ITV independent test validation

From: FTIR spectroscopy as a unified method for simultaneous analysis of intra- and extracellular metabolites in high-throughput screening of microbial bioprocesses

FTIR measurement mode CV ITV
R2 (A opt ) RMSE (g L−1 citric acid) R2 (A opt ) RMSE (g L−1 citric acid)
ATR 0.97 (5) 0.51 (5.8%) 0.88 (4) 0.76 (8.7%)
HTS 0.98 (5) 0.43 (4.9%) 0.91 (3) 0.75 (8.6%)