Dados de espectrometria de massas e química teórica computacional para dímero de PO3G

Version 1.0
Kuchenbecker, Vinicius; Morgon, Nelson Henrique, 2026, "Dados de espectrometria de massas e química teórica computacional para dímero de PO3G", https://doi.org/10.25824/redu/CLB0J6, Repositório de Dados de Pesquisa da Unicamp , V1
Learn about Data Citation Standards.
Contact Owner Share
Dataset Metrics
0 Downloads
Description
Conjunto de três tipos de dados associados: i) dados experimentais de espectrometria de massas sequencial para dímero de poli(trimetileno éter) glicol. (PO3G). Descrição: Dados obtidos de intensidade absoluta variando-se a energia de colisão de um espectrometro Exploris 120 com injeção direta e metanol a 1 ppm. Os dados caracterizam a realação entre intensidade e energia de colisão (em V). Outros metadados do equipamento (como AGC e Injection time) estão preservados em cada arquivo mzML individual, gerado pelo MZConverter a partir dos arquivos .raw gerados pelo instrumento via software Chromeleon/FreeStyle. Todos são dados laboratoriais, experimentais não teóricos. ii) dados de cálculos de química teórica para mecanismos de reação e geração de estruturas referentes ao dímero de PO3G. Descrição: arquivos de coordenadas atômicas em formato .xyz e arquivos de input e output a partir do pacote de química quântica Orca V.6.1. Dentro do arquivo, é dividido por reação nomeada por cada reagente/produto com massa molar (e.g., 135-77). Contém informações de cálculo de frequência, otimização geométrica e single point energy. Todos são dados de cálculo teórico. iii) Programa de Geração de Estruturas em Python: ForMileS. Publicado em licença aberta no GitHub. O programa é escrito em Python em 4 módulos principais e gera estruturas em .xyz e imagem (.svg ou .png), além de listas em plain text. Estes dados de teste estão disponíveis também no GitHub. Endereço: https://github.com/Kuchenbecker/ForMileS (2026-10-14)
Subject Chemistry
Keyword LCMS, Liquid cromatographic mass spectrometry, Quantum chemistry, Química quântica, ERMS, Energy resolved mass spectrometry
Related Publication V. Kuchenbecker; N. H. Morgon; ForMileS: a Python Open-Source Program to Generate Molecular Structures for Tandem Mass Spectrometry Fragment Ions. ACS Omega (2025) 10 (43): 51869–51881. doi: 10.1021/acsomega.5c08184
Notes Todos estes dados correspondem a chamada Espectrometria de Massas de Resolução Energética (ERMS em inglês), tanto experimental quanto teórica. O artigo associado publicado no JPC-A, no momento do update, não tem endereço de edição ainda.
License/Data Use Agreement

CC BY-NC 4.0

Filter by
1 to 4 of 4 Files
dicionário.csv-2.txt
Plain Text - 495 B
Published Oct 14, 2026
0 Downloads
MD5: a2afe12900a4a6cbdf683374bed91858
Dicionário dos itens.
MS2-ERMS_EspectrosEmSVG.zip
ZIP Archive - 129.5 KB
Published Oct 14, 2026
0 Downloads
MD5: 75848683651407e66e6eada778834b5b
Imagens em SVG de cada um dos espectros obtidos experimentalmente para visualização dos íons. Gerados a partir dos dados brutos
MS2_Brutos_RawAndmzML_PO3G.zip
ZIP Archive - 69.0 MB
Published Oct 14, 2026
0 Downloads
MD5: 127dd4c52dbb778d020a7f0b73efc773
Arquivos brutos de espectrometria de massas sequencial em diferentes energias de colisão, gerado experimentalmente. Contém arquivos .raw e .mzML
QuimQuanTeorica_PO3G_CorFiles.zip
ZIP Archive - 45.4 KB
Published Oct 14, 2026
0 Downloads
MD5: e319552cf946c0db110a52badf5406cc
Arquivos de coordenadas pertinentes aos cálculos teóricos computacionais todos realizados em Orca
Edit File

This file has already been deleted (or replaced) in the current version. It may not be edited.

Restrict Access

Restricting limits access to published files. People who want to use the restricted files can request access by default. If you disable request access, you must add information about access to the Terms of Access field.

Learn about restricting files and dataset access in the User Guide.

Enable access request
You must enable request access or add terms of access to restrict file access.
Save Changes
Edit Embargo

The selected file or files have already been published. Contact an administrator to change the embargo date or reason of the file or files.
Delete Files

The file will be deleted after you click on the Delete button.

Files will not be removed from previously published versions of the dataset.

Select File(s)

Please select one or more files.

Share Dataset

Share this dataset on your favorite social media networks.

Continue
Dataset Citations

Citations for this dataset are retrieved from Crossref via DataCite using Make Data Count standards. For more information about dataset metrics, please refer to the User Guide.

Sorry, no citations were found.
Restricted Files Selected

The selected file(s) may not be downloaded because you have not been granted access.

Download Options

The files selected are too large to download as a ZIP.

You can select individual files that are below the 953.7 MB download limit from the files table, or use the Data Access API for programmatic access to the files.

Select File(s)

Please select a file or files to be downloaded.

Restricted Files Selected

The restricted file(s) selected may not be downloaded because you have not been granted access.

Click Continue to download the files you have access to download.

Ineligible Files Selected

Some file(s) cannot be transferred. (They are restricted, embargoed, or not Globus accessible.)

Click Continue to transfer the elligible files.

Delete Dataset

Are you sure you want to delete this dataset and all of its files? You cannot undelete this dataset.

Delete Draft Version

Are you sure you want to delete this draft version? Files will be reverted to the most recently published version. You cannot undelete this draft.

Unpublished Dataset Private URL

Private URL can only be used with unpublished versions of datasets.

Unpublished Dataset Private URL

Are you sure you want to disable the Private URL? If you have shared the Private URL with others they will no longer be able to use it to access your unpublished dataset.

Delete Files

The file(s) will be deleted after you click on the Delete button.

Files will not be removed from previously published versions of the dataset.

Compute

This dataset contains restricted files you may not compute on because you have not been granted access.

Deaccession Dataset

Are you sure you want to deaccession? This is permanent and the selected version(s) will no longer be viewable by the public.

Deaccession Dataset

Are you sure you want to deaccession this dataset? This is permanent an it will no longer be viewable by the public.

Version Differences Details

Please select two versions to view the differences.

Version Differences Details
 
Version:
Last Updated:
Version:
Last Updated:
Select File(s)

Please select a file or files for access request.

Select File(s)

Embargoed files cannot be accessed. Please select an unembargoed file or files for your access request.

Edit Tags

Select existing file tags or create new tags to describe your files. Each file can have more than one tag.

Request Access

  You need to Log In to request access.

Dataset Terms

Please confirm and/or complete the information needed below in order to request access to files in this dataset.

This dataset is made available under the following terms. Please confirm and/or complete the information needed below in order to continue.

Our Community Norms as well as good scientific practices expect that proper credit is given via citation. Please use the data citation shown on the dataset page.

CC BY-NC 4.0

Preview Guestbook

Upon downloading files the guestbook asks for the following information.

Account Information

Package File Download

Use the Download URL in a Wget command or a download manager to download this package file. Download via web browser is not recommended. User Guide - Downloading a Dataverse Package via URL

https://redu.unicamp.br/api/access/datafile/

Compute Batch
Clear Batch
Dataset Persistent Identifier Change Compute Batch
Compute Batch
Submit for Review

You will not be able to make changes to this dataset while it is in review.

Publish Dataset

Are you sure you want to republish this dataset?

Select if this is a minor or major version update.

Publish Dataset

This dataset cannot be published until Exatas is published by its administrator.

Publish Dataset

This dataset cannot be published until Exatas and Repositório de Dados de Pesquisa da Unicamp are published.

Return to Author

Return this dataset to contributor for modification. The reason for return entered below will be sent by email to the author.