Estimation of Ion Competition via Correlated Responsivity Offset in Linear Ion Trap Mass Spectrometry Analysis: Theory and Practical Use in the Analysis of Cyanobacterial Hepatotoxin Microcystin-LR in Extracts of Food Additives

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 [M+H+Na]²⁺. Manually and automatically obtained values were fitted for all samples (pure MCYSTLR and MCYSTLR in Stigeoclonium sp. extract and salmon hydrolyzate).

		Expertomica			Manual
	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