AUTOFIT, an automated fitting tool for broadband rotational spectra, and applications to 1-hexanal

NA Seifert, IA Finneran, C Perez, DP Zaleski… - Journal of Molecular …, 2015 - Elsevier
Broadband chirped-pulse Fourier transform microwave (CP-FTMW) spectrometers have
increased the sensitivity for molecular rotational spectroscopy. The measurement dynamic …

Spectroscopic-network-assisted precision spectroscopy and its application to water

R Tóbiás, T Furtenbacher, I Simkó, AG Császár… - Nature …, 2020 - nature.com
Frequency combs and cavity-enhanced optical techniques have revolutionized molecular
spectroscopy: their combination allows recording saturated Doppler-free lines with ultrahigh …

Application of genetic algorithms in automated assignments of high-resolution spectra

W Leo Meerts, M Schmitt - International Reviews in Physical …, 2006 - Taylor & Francis
This paper describes an automated assignment and fitting procedure for high-resolution
rotationally resolved spectra. The method is based on the application of genetic algorithms …

Laser spectroscopy of aromatic molecules with optical cycling centers: strontium (I) phenoxides

G Lao, GZ Zhu, CE Dickerson… - The Journal of …, 2022 - ACS Publications
We report the production and spectroscopic characterization of strontium (I) phenoxide
(SrOC6H5 or SrOPh) and variants featuring electron-withdrawing groups designed to …

Improved parametric time warping for proteomics

TG Bloemberg, J Gerretzen, HJP Wouters… - Chemometrics and …, 2010 - Elsevier
We present an improved version of parametric time warping, which enables the method to
be used in LC–MS measurements in proteomics. The new features include a new similarity …

Genetic algorithm optimized printed circuit board ion funnel tandem subambient pressure ionization with nanoelectrospray (SPIN) for high sensitivity mass …

W Wang, C Qiu, F Xu, L Ding… - Journal of the American …, 2023 - ACS Publications
The SPIN tandem ion funnel (IF) structure allows for highly sensitive mass spectrometry due
to reduced ion losses in the interface region and during transmission; however, IF has an …

Vibronic coupling in indole: II. Investigation of the 1La–1Lb interaction using rotationally resolved electronic spectroscopy

J Küpper, DW Pratt, WL Meerts, C Brand… - Physical Chemistry …, 2010 - pubs.rsc.org
High-resolution electronic spectra of indole (C8H7N) and their detailed analysis are
reported. Thirteen low-lying vibronic bands—from the electronic origin transition at 35231.4 …

Structural selection by microsolvation: conformational locking of tryptamine

M Schmitt, M Böhm, C Ratzer, C Vu… - Journal of the …, 2005 - ACS Publications
The conformational space of tryptamine has been thoroughly investigated using rotationally
resolved laser-induced fluorescence spectroscopy. Six conformers could be identified on the …

Fourier-Transform Infrared Spectral Inversion of Soil Available Potassium Content Based on Different Dimensionality Reduction Algorithms

W Wang, Y Zhang, Z Li, Q Liu, W Feng, Y Chen… - Agronomy, 2023 - mdpi.com
Estimating the available potassium (AK) in soil can help improve field management and crop
production. Fourier-transform infrared (FTIR) spectroscopy is one of the most promising …

CMIstark: Python package for the Stark-effect calculation and symmetry classification of linear, symmetric and asymmetric top wavefunctions in dc electric fields

YP Chang, F Filsinger, BG Sartakov… - Computer physics …, 2014 - Elsevier
Abstract The Controlled Molecule Imaging group (CMI) at the Center for Free Electron Laser
Science (CFEL) has developed the CMIstark software to calculate, view, and analyze the …