NoisySignalIntegration.jl: A Julia package for uncertainty evaluation of numeric integrals

Lüttschwager, Nils Olaf Bernd

doi:10.21105/joss.03526

Cited by 8 publications

(21 citation statements)

References 6 publications

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“…For this purpose, a concentration ratio of the dominant to the trace species c D /c T is obtained from the corresponding experimental absorption integral ratios, using B3LYP-D3 computed cross sections (the other explored functionals give very similar results). The upper and lower bounds of the absorption integral ratio are obtained with a Monte Carlo program 23,54 and if there is no assignable signal (cE case), a lower bound is obtained from noise analysis (see Tab.1). A 95% confidence interval is targeted and where MeOH dimer overlaps with the sE signal, the combined uncertainty of raw and difference spectra analysis is used for a conservative estimate.…”

Section: Comparison To Experimental Resultsmentioning

confidence: 99%

“…The abundance of homodimers and oligomers was minimised by methanol dilution to the extent which was achievable with the liquid saturator supply. Towards docking ratio estimates, experimental band integral ratios were determined using a modified automated statistical evaluation 23,24 . Integration windows between 4 and 12 cm −1 around the band maxima were statistically varied and synthetic noise appropriate for the instrument characteristics was added.…”

Section: Experimental Methodsmentioning

confidence: 99%

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Raising the benchmark potential of a simple alcohol-ketone intermolecular balance

Zimmermann

Dorst

Suhm

2023

Phys. Chem. Chem. Phys.

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Section: Comparison To Experimental Resultsmentioning

confidence: 99%

Section: Experimental Methodsmentioning

confidence: 99%

Raising the benchmark potential of a simple alcohol-ketone intermolecular balance

Zimmermann

Dorst

Suhm

2023

Phys. Chem. Chem. Phys.

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Section: G13 Experimental Resultsmentioning

confidence: 99%

“…[69] The upper integration bounds are obtained by considering the quantile difference q 97.5 − q 5.0 of single bands and spectral noise, which might hide a hypothetical second band. [70] Integrated spectra can be found in (assuming theoretical absorption cross-sections to be unbiased), while error bars were gained by using the upper and lower band integral ratios symmetrically. For upper bound estimates, an upper value for T c was derived.…”

Section: G13 Experimental Resultsmentioning

confidence: 99%

“…These can be compared to theoretical energy differences, helping to determine discrepancies in band assignments. For this purpose, a modified automated statistical evaluation [69], [70] was consulted, where the parameters included the statistically varied integration range for the signal width (values varied between different systems, depending on the width of the signal) and the position of the band maxima. The evaluation is programmed to produce synthetic noise comparable to experiment, which is added to gain consistent statistical error bars for the ratios I 1 /I 2 .…”

Section: Experimental Integral Ratios and Theory Performancementioning

confidence: 99%

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Investigation of Intermolecular Ketone-Alcohol Balances via FTIR Spectroscopy

Zimmermann¹

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This work would not have been possible without the support of many people holding my hand through the struggles, especially my husband Joshua Zimmermann. Despite not having learned anything about chemistry since his school days, he listened to my explanations, problems and helped me through various disappointments. A special thanks also goes out to my friends and family, giving me a place to rest and regain my mental strength when needed.Most certainly it can be said that this work was only possible with the resilience and patience of Prof. Dr. Martin Suhm, always finding time to analyse and discuss projects or results and motivating me through various set backs or troubles. a Special thanks also go to my dedicated thesis committee members Prof. Dr.

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Regularities and Anomalies in Neon Matrix Shifts of Hydrogen-Bonded O–H Stretching Fundamentals

Bödecker,

Mihrin,

Suhm

et al. 2024

J. Phys. Chem. A

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O−H bond stretching vibrations in hydrogen-bonded complexes embedded into cryogenic neon matrices are subtly downshifted from cold gas phase reference wavenumbers. To the extent that this shift is systematic, it enables neon matrices as more universally applicable spectroscopic benchmark environments for quantum chemical predictions. Outliers are indicative of either an assignment problem in one of the two cryogenic experiments or they reveal interesting dynamics or structural effects on the complexes as a function of the environment. We compile 6 literature-known pairs of experimental data in jet and neon matrix expansions and realize a 6-fold expansion of that number through targeted matrix isolation and/or slit jet expansion spectroscopy presented in this work. In many cases, the neon matrix shift is less than the uncertainty of the currently bestperforming blind quantum chemical predictions for the gas phase, but in specific cases, it may exceed the currently achievable theoretical accuracy. Some evidence for a positive correlation of the matrix shift with the hydrogen bond shift is found, similar to observations for helium nanodroplets. Outliers in particular for water acting as a donor are discussed, and in a few cases they call for a future reinvestigation. Substantial improvement in the correlation of the matrix shift with the hydrogen bond shift is achieved for ketone monohydrates by removing a vibrational resonance. New insights into nitrile hydration isomerism are obtained, and the linear OH stretching spectrum of the jet-cooled ammonia−water complex is presented for the first time. Vibrational spectroscopy in weakly perturbing solid rare gas quantum matrices for the benchmarking of gas phase theory and future explicit theoretical treatments of the quantum matrix environment to better understand the outliers are both encouraged.

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NoisySignalIntegration.jl: A Julia package for uncertainty evaluation of numeric integrals

Cited by 8 publications

References 6 publications

Raising the benchmark potential of a simple alcohol-ketone intermolecular balance

Raising the benchmark potential of a simple alcohol-ketone intermolecular balance

Investigation of Intermolecular Ketone-Alcohol Balances via FTIR Spectroscopy

Regularities and Anomalies in Neon Matrix Shifts of Hydrogen-Bonded O–H Stretching Fundamentals

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