Analysis of the xylenol isomers by femtosecond laser time of flight mass spectrometry
Bibliographic record
Abstract
Xylenol is a phenolic chemical substance having two methyl groups and one hydroxyl group attached to a benzene ring and has six isomers. 2,4-xylenol is the only isomer of the xylenol molecule that is in the liquid phase while the remaining isomers are all in crystal form at room temperature. In the scope of this study, we have experimentally investigated ionization and dissociation properties of xylenol isomers. All experiments were carried out by using a time of flight mass spectrometry (TOF-MS) system coupled with a femtosecond laser system. The laser pulse power-dependent multiphoton ionization of xylenol isomers was investigated by using IR (800 nm) femtosecond laser pulses having a pulse width of ∼90 fs in duration and laser intensities changing from 2.6 × 1013 to 2.6 × 1014 W/cm2. Theoretically, molecular orbitals (LUMO+1, LUMO, HOMO, HOMO–1), vertical and adiabatic ionization energies were calculated using density functional theory (DFT) with B3LYP functional and 6–311++G(d,p) basis set by following geometry optimization and performing conformational analysis.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.004 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".