pyIHM: Indirect Hard Modeling, in Python.

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Tác giả: Francesco Bruno, Letizia Fiorucci, Michael Maiwald, Klas Meyer, Enrico Ravera, Alessia Vignoli

Ngôn ngữ: eng

Ký hiệu phân loại:

Thông tin xuất bản: United States : Analytical chemistry , 2025

Mô tả vật lý:

Bộ sưu tập: NCBI

ID: 676117

NMR is a powerful analytical technique that combines an exquisite qualitative power, related to the unicity of the spectra of each molecule in a mixture, with an intrinsic quantitativeness, related to the fact that the integral of each peak only depends on the number of nuclei (i.e., the amount of substance times the number of equivalent nuclei in the signal), regardless of the molecule. Signal integration is the most common approach in quantitative NMR but has several drawbacks (vide infra). An alternative is to use hard modeling of the peaks. In this paper, we present pyIHM, a Python package for the quantification of the components of NMR spectra through indirect hard modeling, and we discuss some numerical details of the implementation that make this approach robust and reliable.
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