GC-MS Surface Response Data for Instrument Optimization
The objective of this example case was to maximize peak height and minimize peak width of 11 iodinated standards analyzed using gas chromatography-mass spectrometry (GC-MS). Once the significant (or most significant) parameters have been determined in a prior screening experiment, another set of experiments must be designed in which a response surface objective experiment is performed to collect data for optimization. In this example case, surface response experiments were performed using a 3-level Box-Behnken design in which each statistically significant parameter (e.g. split ratio, carrier gas flow rate, oven temperature ramp rate, and capillary column film thickness) was assigned a “low”, “middle”, and “high” value. For these experiments, the three nonsignificant parameters, inlet temperature, injection volume, and auxiliary line temperature, were fixed at 200 °C, 2 μL, and 280 °C, respectively. The experiments were conducted in the same manner as described in the screening experiments section. The attached CSV files contain the Box-Behnken design (bbd.csv), the raw chromatographic data for the 25 distinct methods (Method #.csv), and the retention times (bb_rts.csv) for each iodinated standard.
Complete Metadata
| @type | dcat:Dataset |
|---|---|
| accessLevel | public |
| bureauCode |
[
"000:00"
]
|
| contactPoint |
{
"fn": "Stephanie Gamble",
"@type": "vcard:Contact",
"hasEmail": "mailto:stephanie.gamble@srnl.doe.gov"
}
|
| description | The objective of this example case was to maximize peak height and minimize peak width of 11 iodinated standards analyzed using gas chromatography-mass spectrometry (GC-MS). Once the significant (or most significant) parameters have been determined in a prior screening experiment, another set of experiments must be designed in which a response surface objective experiment is performed to collect data for optimization. In this example case, surface response experiments were performed using a 3-level Box-Behnken design in which each statistically significant parameter (e.g. split ratio, carrier gas flow rate, oven temperature ramp rate, and capillary column film thickness) was assigned a “low”, “middle”, and “high” value. For these experiments, the three nonsignificant parameters, inlet temperature, injection volume, and auxiliary line temperature, were fixed at 200 °C, 2 μL, and 280 °C, respectively. The experiments were conducted in the same manner as described in the screening experiments section. The attached CSV files contain the Box-Behnken design (bbd.csv), the raw chromatographic data for the 25 distinct methods (Method #.csv), and the retention times (bb_rts.csv) for each iodinated standard. |
| distribution |
[
{
"@type": "dcat:Distribution",
"title": "GC-MS Surface Response Data for Instrument Optimization",
"accessURL": "https://figshare.com/articles/dataset/GC-MS_Surface_Response_Data_for_Instrument_Optimization/28636013",
"description": "The objective of this example case was to maximize peak height and minimize peak width of 11 iodinated standards analyzed using gas chromatography-mass spectrometry (GC-MS). Once the significant (or most significant) parameters have been determined in a prior screening experiment, another set of experiments must be designed in which a response surface objective experiment is performed to collect data for optimization. In this example case, surface response experiments were performed using a 3-level Box-Behnken design in which each statistically significant parameter (e.g. split ratio, carrier gas flow rate, oven temperature ramp rate, and capillary column film thickness) was assigned a “low”, “middle”, and “high” value. For these experiments, the three nonsignificant parameters, inlet temperature, injection volume, and auxiliary line temperature, were fixed at 200 °C, 2 μL, and 280 °C, respectively. The experiments were conducted in the same manner as described in the screening experiments section. The attached CSV files contain the Box-Behnken design (bbd.csv), the raw chromatographic data for the 25 distinct methods (Method #.csv), and the retention times (bb_rts.csv) for each iodinated standard."
}
]
|
| identifier | SRNL-STI-2023-00543 |
| issued | 2025-04-21 |
| keyword |
[
"Analytical spectrometry",
"Instrumental methods",
"Separation Science"
]
|
| landingPage | https://figshare.com/articles/dataset/GC-MS_Surface_Response_Data_for_Instrument_Optimization/28636013 |
| language |
[
"en-US"
]
|
| license | https://www.gnu.org/licenses/gpl-3.0.html |
| modified | 2025-08-14T17:20:47.074Z |
| programCode |
[
"000:000"
]
|
| publisher |
{
"name": "Savannah River National Laboratory (DOE)",
"@type": "org:Organization"
}
|
| references |
[
"https://doi.org/10.1021/acs.analchem.3c05763"
]
|
| rights |
"true"
|
| title | GC-MS Surface Response Data for Instrument Optimization |
