Exploring machine learning methods for absolute configuration determination with vibrational circular dichroism
نویسندگان
چکیده
The capabilities of machine learning models to extract the absolute configuration a series compounds from their vibrational circular dichroism spectra have been demonstrated. important spectral areas are identified.
منابع مشابه
A confidence level algorithm for the determination of absolute configuration using vibrational circular dichroism or Raman optical activity.
Spectral comparison is an important part of the assignment of the absolute configuration (AC) by vibrational circular dichroism (VCD), or equally by Raman optical activity (ROA). In order to avoid bias caused by personal interpretation, numerical methods have been developed to compare measured and calculated spectra. Using a neighbourhood similarity measure, the agreement between a computed and...
متن کاملVibrational Circular Dichroism Absolute Configuration of 9,12-Cyclomulin-13-ol, a Diterpene from Azorella and Laretia Species.
The absolute configuration of the diterpenoid 9,12-cyclomulin-13-ol (1), a constituent of Azorella and Laretia species, has been established by vibrational circular dichroism spectroscopy in combination with density functional theory calculations. The obtained normal diterpene absolute configuration confirms that of azorellanol (2), which was determined by single crystal X-ray diffraction.
متن کاملEnantiomeric separation of racemic neolignans on chiralcel OD and determination of their absolute configuration with online circular dichroism.
Effective enantiomeric separations of erythro- and threo-8.O.4'-neolignans with different aromatic substitution pattern (1a-i, 2a-i) are achieved on the commercially available chiral stationary phase cellulose tris(3,5-dimethylphenylcarbamate) (Chiralcel OD). It is shown that the chiral recognition of the stationary phase is significantly dependent on the substitution pattern of the racemic com...
متن کاملAbsolute configuration of pentahydroxy bile alcohols excreted by patients with cerebrotendinous xanthomatosis: a circular dichroism study.
The absolute configurations of the C27 pentahydroxy bile alcohols present in bile and feces of two patients with cerebrotendinous xanthomatosis (CTX) were determined by circular dichroism (CD) spectroscopy. The CD spectra of 5beta-cholestane-3alpha,7alpha,12alpha,24alpha,25-pentol in the presence of Eu(fod)3 [tris(1,1,1,2,2,3,3-heptafluoro-7,7-dimethyloctane-4,6-dionato) europium (III)] exhibit...
متن کاملAssignment of absolute stereostructures through quantum mechanics electronic and vibrational circular dichroism calculations.
Elucidation of absolute configuration of chiral molecules including structurally complex natural products remains a challenging problem in organic chemistry. A reliable method for assigning the absolute stereostructure is to combine the experimental circular dichroism (CD) techniques such as electronic and vibrational CD (ECD and VCD), with quantum mechanics (QM) ECD and VCD calculations. The t...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2021
ISSN: ['1463-9076', '1463-9084']
DOI: https://doi.org/10.1039/d1cp02428k