Masshunter profindersoftware version 10

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
(Table S2).

Masshunter Profinder software version 10.0 in recursive mode and Profiler (Agilent Technologies, Santa Clara, CA, USA) were used for the deconvolution and grouping of the MS signals. Deconvolution was based on five main parameters (retention time tolerance: ±0.3 min, peak height: >1500 ion counts, minimum dot product value: 0.4, integration mode: Agile 2, and smoothing: Gaussian). Features with an ion count < 3 times the median height of the average background noise were excluded during deconvolution. Postprandial active features were analysed using MassHunter Quantitative Analysis (Agilent Technologies, Santa Clara, CA, USA) in the targeted mode. Peak integration was done manually for each metabolite individually.