Datasets and library used for margheRita assessment

MargheRita_library.xlsx: Spectral library of reference standards: metabolite MS information and metadata. MargheRita_library_MSP.txt: Spectral library of reference standards: metabolite MS/MS spectra in msp format. Standards_RP_NEG.txt: standard dataset used to assess the performance of metabolite identification in margheRita containing a panel of 33 standard metabolites acquired in IDA mode, negative polarity upon chromatographic separation on C18 column. Standards_RP_POS.txt: standard dataset used to assess the performance of metabolite identification in margheRita containing a panel of 33 standard metabolites acquired in IDA mode, positive polarity upon chromatographic separation on C18 column. Urine_RP_NEG_norm.txt: urine dataset used to assess the performance of metabolite identification in margheRita containing 72 urine samples acquired in SWATH mode, negative polarity upon chromatographic separation on C18 column. Urine_RP_POS_norm.txt: urine dataset used to assess the performance of metabolite identification in margheRita containing 72 urine samples acquired in SWATH mode, positive polarity upon chromatographic separation on C18 column.