caco2_L1: Caco-2 Level-1 Example Data set
In invitroTKstats: In Vitro Toxicokinetic Data Processing and Analysis Pipeline

caco2_L1

R Documentation

Caco-2 Level-1 Example Data set

Description

A subset of tandem mass spectrometry (MS/MS) measurements of Caco-2 assay-specific data \insertCitehonda2025impactinvitroTKstats. This subset contains samples for 3 test analytes/compounds.

Usage

caco2_L1

Format

A level-1 data.frame with 48 rows and 28 variables:

Lab.Sample.Name: Sample name as described in the laboratory
Date: Date MS/MS assay data acquired from instrument
Compound.Name: Compound name
DTXSID: DSSTox Substance Identifier (CompTox Chemicals Dashboard)
Lab.Compound.Name: Compound as described in the laboratory
Sample.Type: Type of Caco-2 sample
Direction: Direction of the Caco-2 permeability experiment
Dilution.Factor: Number of times the sample was diluted
Calibration: Identifier for mass spectrometry calibration – usually the date
Biological.Replicates: Identifier for measurements of multiple samples with the same analyte
Technical.Replicates: Identifier for repeated measurements of one sample of a compound
Test.Compound.Conc: Measured concentration of analytic standard (for calibration curve) (uM)
Test.Nominal.Conc: Expected initial concentration of chemical added to donor side (uM)
Time: Time when sample was measured (h)
ISTD.Name: Name of compound used as internal standard (ISTD)
ISTD.Conc: Concentration of ISTD (uM)
ISTD.Area: Peak area of internal standard (pixels)
Area: Peak area of analyte (target compound)
Membrane.Area: The area of the Caco-2 monolayer.
Vol.Donor: The media volume (in cm^3) of the donor portion of the Caco-2 experimental well
Vol.Receiver: The media volume (in cm^3) of the receiver portion of the Caco-2 experimental well
Analysis.Method: General description of chemical analysis method
Analysis.Instrument: Instrument(s) used for chemical analysis
Analysis.Parameters: Parameters for identifing analyte peak (for example, retention time)
Note: Additional information
Level0.File: Name of data file from laboratory that was used to compile level-0 data.frame)
Level0.Sheet: Name of "sheet" (for Excel workbooks) from which the laboratory data were read
Response: Response factor (calculated from analyte and ISTD peaks)