TABLE 2

20 most significant mass/charge (m/z) features related to cystic fibrosis and their putative molecular formulae ordered by q-value

m/z#p-valueFDR-adjusted p-valueHodges–Lehmann estimator (95% CI)Putative formula
−151.02471.42×10−81.15×10−51.785 (1.174–2.624)C4H8O6
−75.00851.81×10−81.15×10−50.991 (0.692–1.557)C2H4O3
−121.01431.95×10−81.15×10−51.216 (0.803–1.874)C3H6O5
−122.01953.50×10−81.54×10−51.283 (0.774–1.888)C(C13)H6O5
+297.08251.07×10−63.94×10−41.110 (0.655–1.643)C11H20O5S2
+445.12001.81×10−65.94×10−41.197 (0.627–2.033)C16H20N4O11
−94.02602.14×10−66.33×10−40.960 (0.582–1.309)H5N3O3
+359.04624.02×10−61.07×10−30.819 (0.502–1.289)C11H18O9S2
+445.09854.43×10−61.07×10−31.162 (0.584–1.968)C19H24O8S2
−93.01954.73×10−61.07×10−31.074 (0.637–1.623)C2H6O4
+357.04907.19×10−61.52×10−31.014 (0.561–1.615)C11H16O11S
+447.14209.56×10−61.88×10−30.932 (0.476–1.541)C9H26N4O16
+332.12021.19×10−51.97×10−31.153 (0.639–1.754)C11H25NO6S2
−105.01881.19×10−51.97×10−30.917 (0.506–1.364)C3H6O4
+429.08801.27×10−51.97×10−30.922 (0.507–1.472)C15H24O10S2
+445.14831.27×10−51.97×10−30.809 (0.457–1.338)C28H20N4S
+188.16451.53×10−52.25×10−3−0.799 (−1.153– −0.443)C10H21NO2
+447.09832.34×10−53.29×10−30.889 (0.464–1.515)C28H18N2S2
+299.07972.48×10−53.33×10−30.930 (0.548–1.492)C10H18O8S
+359.02852.97×10−53.82×10−30.872 (0.463–1.436)C10H14O12S

The entire list including all significant features and all annotated molecular formulae is provided in the table S2, including nine features that could not be assigned with a molecular formula. The intensities were scaled for better readability using distance to median divided by the median absolute deviation. FDR: false discovery rate. #: + indicates positive-ionisation mode and − indicates negative-ionisation mode.