example_mzXML_MS1features: example mzXML files and MS1 feature table (subset to 820 -...

In WMBEdmands/CompMS2miner: an automatable metabolite identification, visualization and data-sharing R package for high-resolution LC-MS datasets

Description

MS1features_example.csv 3720 MS1 features from XCMS diffreport peak table from a study comparing repeat extractions of human dried blood spot samples using 80% acetonitrile (ACN) to 80% methanol (MeOH). Both extraction solvents consist of repeat preparations of the same sample (A, B, C) and repeat injections (1, 2) of each preparation (i.e. A1, A2, B1, B2, C1, C2). The variables are as follows :

• EICno XCMS extracted ion chromatograms from XCMS peak tables (62 – 24328).

• mzmed median mass-to-charge (71.0853 – 999.6138)

• rtmed retention time in seconds (820.01 – 939.907)

• ACN_80_A1 80

• ACN_80_A2 80

• ACN_80_B1 80

• ACN_80_B2 80

• ACN_80_C1 80

• ACN_80_C2 80

• MeOH_80_A1 80

• MeOH_80_A2 80

• MeOH_80_B1 80

• MeOH_80_B2 80

• MeOH_80_C1 80

• MeOH_80_C2 80

Format

A comma delimited text file with 3720 rows and 15 variables and two data-dependent MS2 files in centroid mode converted to the mzXML open format using MSConvert software (ProteoWizard 3.0.6965 64 bit) for each extraction type. Data were acquired on an Agilent 6550 q-tof interfaced with a nano-flow chip cube running a small molecule C18-chip.

WMBEdmands/CompMS2miner documentation built on May 9, 2019, 10:02 p.m.