Table 1: Evaluation of root mean square errors (RMSEs) for linear and exponential fittings. Fittings were done for concentration-response dependences for areas and maximal intensities of the MCYSTLR molecular ion of m/z 995 [M + H]+ and sodium adduct ion of m/z 509 . Manually and automatically obtained values were fitted for all samples (pure MCYSTLR and MCYSTLR in Stigeoclonium sp. extract and salmon hydrolyzate).

ExpertomicaManual
Calibration Salmon Stigeoclonium Calibration Salmon Stigeoclonium

Linear RMSE
 Area NA adduct 0.008977 0.128800 0.025770 0.012140 0.058260 0.047040
 Area molecular ion 0.028660 0.082940 0.041840 0.027280 0.147200 0.040940
 Max intensity NA adduct 0.018420 0.142500 0.126200 0.022360 0.034610 0.021190
 Max intensity molecular ion 0.009455 0.038150 0.069690 0.033760 0.015690 0.015250
Exp RMSE
 Area NA adduct 0.008033 0.080920 0.022590 0.007450 0.034090 0.036680
 Area molecular ion 0.001540 0.048970 0.020280 0.008426 0.097570 0.037800
 Max intensity NA adduct 0.017030 0.091840 0.129800 0.010750 0.023110 0.021510
 Max intensity molecular ion 0.009579 0.034330 0.075650 0.010090 0.004033 0.014200