{"@type": "dcat:Dataset", "accessLevel": "public", "bureauCode": ["000:00"], "contactPoint": {"@type": "vcard:Contact", "fn": "Stephanie Gamble", "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 \u201clow\u201d, \u201cmiddle\u201d, and \u201chigh\u201d value. For these experiments, the three nonsignificant parameters, inlet temperature, injection volume, and auxiliary line temperature, were fixed at 200 \u00b0C, 2 \u03bcL, and 280 \u00b0C, 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", "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 \u201clow\u201d, \u201cmiddle\u201d, and \u201chigh\u201d value. For these experiments, the three nonsignificant parameters, inlet temperature, injection volume, and auxiliary line temperature, were fixed at 200 \u00b0C, 2 \u03bcL, and 280 \u00b0C, 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.", "title": "GC-MS Surface Response Data for Instrument Optimization"}], "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": {"@type": "org:Organization", "name": "Savannah River National Laboratory (DOE)"}, "references": ["https://doi.org/10.1021/acs.analchem.3c05763"], "rights": "true", "title": "GC-MS Surface Response Data for Instrument Optimization"}