Reduction and Filtering of Serum Datasets
MS signal
deconvolution and grouping were achieved using Masshunter Profinder
software version 10.0 (Agilent Technology, Santa Clara, CA, USA).
Agile 2 was used for performing deconvolution. Metabolites with a
signal less than three times the median height of the background noise
were excluded during the deconvolution. Due to a change of the electron
multiplier and a leak in the MS system between batches 3 and 4, a
significant shift of the peaks was observed between batches 1–3
and 4–5. The automatic deconvolution was therefore performed
only on batches 1–3, as Profinder does not allow peak alignment
for GC–MS data. The full data matrix of automatically deconvoluted
features of batches 1–3 is available as in the Supporting Information
(