fup_red_L2_heldout: Fup RED Level-2 Heldout Example Data set

Description

The unverified level-2 samples from mass spectrometry measurements of plasma protein binding (PPB) via rapid equilibrium dialysis (RED) for per- and poly-fluorinated alkyl substance (PFAS) samples. Experiments were led by Dr.s Marci Smeltz and Barbara Wetmore smeltz2023plasmainvitroTKstats. This data set is a subset of experimental data containing samples for 0 test analytes/compounds. No data samples are unverified.

Usage

fup_red_L2_heldout

Arguments

Format

A level-2 data.frame with 0 rows and 26 variables:

Lab.Sample.Name: Sample description used in the laboratory
Date: Date the sample was added to the MS analyzer
Compound.Name: Name of the test analyte/compound
DTXSID: DSSTox Substance Identifier (CompTox Chemicals Dashboard - CCD)
Lab.Compound.Name: Compound as described in the laboratory
Sample.Type: Type of RED sample
Dilution.Factor: Number of times the sample was diluted
Calibration: Identifier for mass spectrometry calibration -- usually the date
ISTD.Name: Name of the internal standard (ISTD) analyte/compound
ISTD.Conc: Concentration of ISTD (uM)
ISTD.Area: Peak area of internal standard (ISTD) compound (pixels)
Area: Peak area of analyte (target compound)
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: Any laboratory notes about sample
Level0.File: Name of the laboratory data file from which the level-0 sample data was extracted
Level0.Sheet: Name of the Excel workbook 'sheet' from which the level-0 sample data was extracted
Time: Time when the sample was measured - in hours (h)
Test.Compound.Conc: Measured concentration of analytic standard (for calibration curve) (uM)
Test.Nominal.Conc: Expected initial concentration of chemical added to RED plate (uM)
Percent.Physiologic.Plasma: Percent of physiological plasma concentration in RED plate (in percent)
Technical.Replicates: Identifier for repeated measurements of one sample of a compound
Biological.Replicates: Identifier for measurements of multiple samples with the same analyte
Response: Response factor (calculated from analyte and ISTD peaks)
Verified: If "Y", then sample is included in the analysis. (Any other value causes the data to be ignored.)

References

waters2008validationinvitroTKstats

smeltz2023plasmainvitroTKstats