smeltz2023.red: \insertCitesmeltz2023plasma;textualinvitroTKdata Rapid...

In invitroTKdata: In Vitro Toxicokinetic Data Processed with the 'invitroTKstats' Pipeline

\insertCitesmeltz2023plasma;textualinvitroTKdata Rapid Equilibrium Dialysis Level-2 Data Set

Description

Mass Spectrometry measurements of plasma protein binding measured by rapid equilibrium dialysis (RED) for per- and poly-fluorinated alkyl substance (PFAS) samples from experiments led by Dr.s Marci Smeltz and Barbara Wetmore.

Usage

smeltz2023.red

Format

A level-2 data.frame with 3,955 rows and 25 variables:

Lab.Sample.Name

Sample description used in the laboratory

Date

Date sample was acquired

Compound.Name

Compound name

DTXSID

DSSTox Substance Identifier (CompTox Chemicals Dashboard)

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

Std.Conc

Concentration of analytic standard (for calibration curve) (uM)

Test.Nominal.Conc

Intended concentration of chemical introduced into RED plate (uM)

Percent.Physiologic.Plasma

Percent of physiological plasma concentration in RED plate (in percent)

Time

Time of sample measurement (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)

Replicate

Identifier for replicate series of RED measurements

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 identifying analyte peak (for example, retention time)

Note

Any laboratory notes about sample

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)

Verified

If "Y", then sample is included in the analysis. (Any other value causes the data to be ignored.)

References

\insertRef

waters2008validationinvitroTKdata

\insertRef

smeltz2023plasmainvitroTKdata

invitroTKdata documentation built on Aug. 21, 2025, 5:56 p.m.