An initial estimation method using cosine similarity for multivariate curve resolution: application to NMR spectra of chemical mixtures
文献信息
Yuya Nagai, Woon Yong Sohn
Multivariate curve resolution (MCR) has been widely utilized to reveal the constituents of chemicals from multiple spectral data of chemical mixtures. In the MCR calculation, the singular value decomposition (SVD) has been utilized to obtain the initial estimation of the spectra for pure chemicals and they are adjusted to obtain the best fit using the alternating least squares (ALS) algorithm. However, wrong initial estimation by SVD frequently leads to convergence at an incorrect local minimum of the least square error. To overcome this problem, we have developed a robust calculation technique, which utilizes a new initial estimation using cosine similarity, and the following optimization was performed by MCR. The calculation was applied for 1H-NMR mixture spectra of 4 different chemicals, and this methodology could recover the spectra of pure chemicals (>85% consistency) and the concentration profile for each mixture within an accuracy of <10%.
相关文献
Low reactivity of non-bridging oxygen defects on stoichiometric silica surfaces
Said Hamad
DOI: 10.1039/B807291D
PVP-functionalized nanometre scale metal oxide coatings for cathode materials: successful application to LiMn2O4 spinel nanoparticles
DOI: 10.1039/B807973K
The influence of ethylene glycol chains on the thermodynamics of hydrogen-bonded supramolecular assemblies in apolar solvents
Tom F. A. de Greef, Marko M. L. Nieuwenhuizen, Patrick J. M. Stals, Carel F. C. Fitié, Anja R. A. Palmans, Rint P. Sijbesma, E. W. Meijer
DOI: 10.1039/B806506C
Microwave-assisted synthesis of near-infrared fluorescent sphingosine derivatives
Kumar R. Bhushan, Fangbing Liu, Preeti Misra, John V. Frangioni
DOI: 10.1039/B807930G
In tube determination of the absolute configuration of α- and β-hydroxy acids by NMR via chiral BINOL borates
Félix Freire, Emilio Quiñoá, Ricardo Riguera
DOI: 10.1039/B806529B
Detection of mismatched DNAsvia the binding affinity of MutS using a gold nanoparticle-based competitive colorimetric method
Minseon Cho, Min Su Han, Changill Ban
DOI: 10.1039/B811346G
Sequence-specifically platinum metal deposition on enzymatically synthesized DNA block copolymer
Aya Tanaka, Yasutaka Matsuo, Yuichi Hashimoto, Kuniharu Ijiro
DOI: 10.1039/B805989F
Direct observation of time and temperature dependent transition from spherical micelles to vesicles
Hua Wei, Cui-yun Yu, Cong Chang, Chang-yun Quan, Shao-bo Mo, Si-xue Cheng, Xian-zheng Zhang, Ren-xi Zhuo
DOI: 10.1039/B811553B
您可能还喜欢
6-氯-2H-1,4-苯并噁嗪-3(4H)-酮(CAS号:7652-29-1)应用于哪些行业?
6-氯-2H-1,4-苯并噁嗪-3(4H)-酮主要应用于医药、农药和聚合物等领域。在医药领域,该化合物可用于合成抗菌药物;在农药领域,可用作杀虫剂的中间体;在聚...
活性氧化铝(CAS号:1302-74-5)应用于哪些行业?
活性氧化铝广泛应用于医药、聚合物、传感器、半导体和催化等领域。在医药行业,活性氧化铝用作吸附剂和干燥剂,有助于去除杂质和水分。在聚合物行业,它用作增白剂和抗结块...
什么是硅胶(CAS号:112926-00-8)?
硅胶(Silica gel, pptd.,cryst.-free)是一种无定形、多孔的硅酸盐材料,主要成分为二氧化硅(SiO₂)。其结构由硅氧四面体构成,通过酸...
二乙基甲基一氢硅烷(CAS号:760-32-7)的主要用途是什么?
二乙基甲基一氢硅烷主要用于有机合成、表面处理以及作为溶剂。它还被用作合成其他硅烷化合物的原料,以及在涂料、粘合剂和密封剂中的应用。
在合成中是否有N-花生四烯酰基甘氨酸(CAS号:179113-91-8)的替代品?
在合成过程中,可以考虑使用类似结构的化合物作为替代品,例如N-亚油酰基甘氨酸或N-花生二烯酰基甘氨酸。这些替代品在结构上有类似的双键位置,但可能具有不同的物理化...
在合成中是否有1-(4-甲氧基苯基)丙烷-1,2-二酮(CAS号:10557-27-4)的替代品?
在合成过程中,可以考虑使用类似结构的化合物作为替代品,例如1-(3-甲氧基苯基)丙烷-1,2-二酮或1-(4-羟基苯基)丙烷-1,2-二酮。这些替代品具有相似的...
N-(4-氨基-1-苄基-3-羟基-5-苯基戊基)-3-甲基-2-(2-氧代四氢嘧啶-1-基)-丁酰胺 5-氧代吡咯烷-2-甲酸(CAS号:192726-06-0)通常如何合成?
该化合物通常通过一系列复杂的有机合成步骤获得。首先,通过芳香族化合物的羟基化反应获得羟基化产物,然后通过酰化反应形成酰胺中间体,最后通过环化反应得到目标产物。常...
(S)-2-氨基-3-喹啉-2-丙酸(CAS号:161513-46-8)的市场或研究趋势如何?
该化合物作为生物活性化合物,尤其是在药物化学领域表现出色。近年来,随着对新型抗炎、抗病毒和抗癌药物的研究增加,其市场和研究趋势持续增长。此外,其在神经科学领域的...
核黄素磷酸钠(CAS号:130-40-5)安全吗?
核黄素磷酸钠在常规使用条件下安全,但高剂量可能引起刺激性反应。操作时需佩戴防护手套和护目镜,避免吸入粉尘。若接触皮肤或眼睛,应立即用大量清水冲洗。急救时需根据接...
盐酸丙胺卡因杂质A(EP) 标准品(CAS号:19281-31-3)通常如何合成?
盐酸丙胺卡因杂质A(EP) 标准品可通过重氮化反应和随后的酰胺化反应合成。首先,利用氯化反应将苯环上的氢原子转化为氯原子,然后通过芳香族重氮化反应引入氨基,最后...
来源期刊
Analyst

Analyst publishes analytical and bioanalytical research that reports premier fundamental discoveries and inventions, and the applications of those discoveries, unconfined by traditional discipline barriers.











![1-[3-(4-Morpholinylsulfonyl)phenyl]methanamine structure 1-[3-(4-Morpholinylsulfonyl)phenyl]methanamine structure](https://cnstatic.chemtradehub.com/structs/933/933989-32-3-51af.webp)
![6-Benzyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-3(2H)-one structure 6-Benzyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-3(2H)-one structure](https://cnstatic.chemtradehub.com/structs/909/909187-64-0-f54f.webp)
![4-Chloro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine structure 4-Chloro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine structure](https://cnstatic.chemtradehub.com/structs/869/869335-75-1-a9d0.webp)
![5-Methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-amine structure 5-Methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-amine structure](https://cnstatic.chemtradehub.com/structs/122/1227210-33-4-8d64.webp)