Free software for FT IR spectra predictions from the structure?

08 August 2017 1 3K Report

Previously I had tried to install some software but no one was properly working!!( May be not properly installed)...

Bio-Rad's KnowItAll Academic Edition is a free for degree-granting schools, colleges, and universities, and while it does not do spectral prediction, there are powerful tools in it for IR and Raman functional group analysis. You can download it at: http://www.knowitall.com/academic

Best regards,

Greg

Badges
Science topic

More Raja Ghosh's questions See All

Kindly guide.... After synthesizing ionic liquids or Ionic liquid based surfactants, is it possible to purify them by normal column chromatography?

This is a major issue face by concerned researcher!! Waiting for a generalized answer....

04 May 2018 230 6 View

At the moment only about 300 ionic liquids are commercialized, what should be the amount in the case of Ionic liquid based surfactant?

"At the moment only about 300 ionic liquids are commercialized" This information I have get from one Chemistry thesis of 2017. In the case of Ionic liquid based surfactant what should be number?...

04 May 2018 1,020 4 View

Any paper/journal on the quantitative solubility of the hydroxypropyl cyclodextrin?

This kind of system is benign in literature. So related paper, Kindly send. Thanks in advance.

03 April 2018 1,639 0 View

Out of this two picture which one is correct finding of the peak? Right one? If yes, why and also if not then also why?

Usually instrument give an automatic pink finding pathway, but if we do it manually than what should be the right technique?

01 February 2018 1,810 1 View

How can we get idea about crystalline transformation/ modification/ manipulation upon inclusion of a guest with a host from powder XRD?

There are many instances where researcher used XRD for getting the confirmation about the inclusion. But not a single paper given any proper idea about such kind of transformations( probably) !!

31 December 2017 7,627 0 View

Static and Dynamic Light Scattering (SLS/DLS) Light scattering is a well established technique, do both require Pre-Refractive index value?

During DLS it's require to put the RI value before run the experiment. Why it's require? Where it's more necessary? DLS or SLS?

09 October 2017 1,451 3 View

Can we use the term "Mole-fraction" in case of electrolyte?

Usually the term "Mole-fraction" is the case of electrolyte... Any reason? Can't we use in some limiting condition?

09 October 2017 9,450 0 View

Is the role of Cl- ion in biological system from the NaCl & Cl- ion in Trigonelline hydrochloride are same?? If different then what is the reason?

NaCl is an ionic compound Trigonelline hydrochloride( Alkaloid) is also an ionic compound but probably less ionic character...

06 July 2017 492 1 View

Is it necessary that liposome(Vesicles) core always contain water even if there is no Water??

As the presence of water may be essential for the stability of the compound.... So I am asking....

06 July 2017 5,029 4 View

2851.60 (Symmetric stretching vibration –CH3) this peak usually absent in ethanol.... Right? If yes then why??

2851.60 (Symmetric stretching vibration –CH3 from any compound) this peak usually absent in ethanol.... Right? If yes then why??

05 June 2017 7,888 1 View

GC-MS retention index prediticon?

Hello experts, Does anyone know any free software about retention index prediction ?

08 August 2024 7,403 2 View

Can anyone provide me with molecular docking softwares/ websites?

Molecular docking software/ websites?

02 August 2024 8,704 7 View

Why do some of my Raman spectra show no signal at lower Raman shifts?

I'm using a InVia Renishaw Raman microscope system (785nm wavelength, 600l/mm grating density) to acquire Raman images on human brain samples, at 50um resolution. The samples are placed on MgF2...

30 July 2024 8,771 3 View

I have synthesized a composite of ZnO and In2O3 with variations in ZnO content. In Raman , what is the peak observed at 130 cm-1?

Dear all, I have noticed, as the ZnO content increases, the Raman intensity at 100cm-1 also increases. However, there is a peak nearby at 130 cm-1, which I could not find in any paper related to...

28 July 2024 5,410 1 View

I am working on my Master's thesis on the biogeography of the genus Ruagea and I would like to ask, could someone help me to check whether my result?

I created a file with my outgroup and ingroup species using Beauti, ran it in BEAST, viewed it in Tracer, and then used TreeAnnotator to create a file that I imported into RASP. Could someone...

28 July 2024 2,979 1 View

Which software tools are best for enhancing diagnostic accuracy in chest X-ray imaging using image reconstruction and neural networks?

I am reaching out to seek your valuable advice and recommendations regarding the best software tools to use for this research. Specifically, I am looking for software with a user-friendly...

22 July 2024 3,794 1 View

How to test multivariate outlier in STATA?

Hey all, I need help testing for multivariate outliers using STATA for my master thesis. The literature recommends the Minimum Covariance Determinant (MCD) (Verardi & Dehon, 2010). I found the...

22 July 2024 8,821 2 View

MDCI module in Orca software?

Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...

21 July 2024 1,632 0 View

How can we conduct DFT for solutions or mixtures ?

Can we conduct DFT studies for Ionic Liquids with Amines at various concentrations? If so, how can we proceed with these studies? Additionally, what parameters, besides IR, NMR, and HOMO-LUMO, can...

18 July 2024 319 1 View

"Hello, I am trying to find public datasets containing FTIR spectra of blood samples (both healthy and disease-related)?

These datasets will be used in the training of machine learning algorithms. Does anyone know any available data?"

17 July 2024 6,519 3 View