dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3272 (w), 3138 (w), 3094 (w), 2993 (vw), 2961 (w), 2914 (w), 1765 (w), 1704 (vs), 1613 (w), 1564 (m), 1551 (m), 1538 (s), 1492 (w), 1

DataCite Commons2024-02-14 更新80

Data and results for the IDSL.MINT publication

计算质谱学

化学结构鉴定

IDSL_MINT is a new deep learning framework that can predict a molecular fingerprint/SMILES from a MS/MS spectra. This upload contains the input data, configuration files, intermediate and the final re

Zenodo2023-09-13 更新50

FT-IR spectrum assignments for Btz.

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