Demo dataset 1 (mouse liver tissues from Orbitrap Exploris480):
The demo metabolomics dataset 1 was acquired from mouse liver tissues. The tissues were from 2 groups of mice with different ages (young vs old) and 10 biological replicates in each group. Untargeted metabolomics data was acquired using a UHPLC system (Vanquish, Thermo Scientific) coupled to an orbitrap spectrometer (Exploris 480, Thermo Scientific). The LC methods were amide12min and RP12min in our lab. In both LC methods, polarity switch in full mass range was performed in biological samples and pooled QC samples. And in each polarity, data-dependent acquisitions in full and segmented mass ranges (70-300 Da, 290-600 Da, 590-1200 Da) were performed in pooled QC samples to improve MS2 spectral coverage. See Tutorial for MetDNA2 for detailed data acquisitions.
Download raw MS data files from either of the following links:
Demo dataset 2 (fly head tissues from TripleTOF6600):
The demo metabolomics dataset 2 was acquired from fruit fly head tissues. The tissues were obtained from flies with ages of 3 days and 30 days (wild-type; FlyBase ID FBst0005905; w1118). Head tissues from fifteen flies were pooled together as one biological replicate and each group had 10 biological replicates. Untargeted metabolomics data was acquired using a UHPLC system (1290 series, Agilent Technologies) coupled to a quadruple time-of-flight mass spectrometer (TripleTOF 6600, Sciex). The LC method was amide12min in our lab. In both positive and negative modes, data-dependent acquisition in full mass ranges from 60-1200 Da were performed in all biological samples and pooled QC samples. Data-dependent acquisitions in full mass ranges and segmented mass ranges (60-300 Da, 290-600 Da, 590-1200 Da) were also performed in pooled QC samples to improve MS2 spectral coverage. See Tutorial for MetDNA2 for detailed data acquisitions.
Download raw MS data files from either of the following links:
Demo dataset 3 ( NIST human urine from TIMSPro):
The demo metabolomics dataset 3 was acquired from NIST human urine (SRM 3667) with 6 technical replicates. Untargeted metabolomics data was acquired using a UHPLC system (1290 series, Agilent Technologies) coupled to a timsTOF Pro equipped with an electrospray ionization (ESI) source (Bruker Daltonics, Bremen, Germany). The LC method was amide12min in our lab. PASEF-DDA scan mode was applied in all replicates with mass range from 20 to 1300 Da and mobility range from 0.45 to 1.45 V·s/cm2. See Met4DX paper for detailed data acquisitions.
Download raw MS data files from either of the following links:
