The Home page looks like above. The general structure is the following:
- Tabs containing different tools you can use
- Panel with the tools at your disposal
- Help button bringing you to the manual
- Sample search panel and group filter
- Sample overview panel
- Information about selected sample
If you have selected a sample, you can select a tab in the section 1 and then select a tool in the section 2.
This platform allows you to organize the information about your samples, including the spectral, physical and chemical data. Furthermore, you can employ various algorithms to test and simulate certain properties, like chemical shifts and Lipinski's criteria. The Electronic Lab Notebook (ELN) allows you to store the protocols of your procedures, maintain information about reactions and efficiently write reports.
How to use it
To store your samples you must first log in with your Google account (upper-right corner). Public samples are available without login. You can either create your own sample and have access and edit its information at any time, or search for information about a sample created by a member of a group you belong to. The groups filter the samples according to ownership and allow you to share data with your coworkers only.
Once the sample is created, you may add experimental information, like spectra, and then manipulate it using the available tools.
To the right of the List of selected samples you find the tool set. Clicking on a tool icon will take you to a new tab where you can perform additional tasks (e.g. structure search, structural analysis, 3D modelling). If you wish to find out more, additional information is available further in the manual.
From the homepage it is possible to quickly find samples using the
Search for sample query box.
In this box you may simply enter a text and the system will look in the following fields:
- Names and description
- Molecular formula
It is also possible to target a specific field by using as syntax:
The following fields are allowed:
nb1h: number of spectrum registed for NMR, 1d NMR...
nbXray: number of spectrum registered for IR, Raman ...
em: molecular formula, molecular weight and exact mass (monoisotpic mass)
title: title of the sample.
meta: meta informations.
owner: name of the owner.
modified: last modification date of the sample.
created: creation date of the sample.
The space between search elements is interpreted as an
AND operator. The operators in the research field can be:
= (= None).
nb1d:>0: all the samples that have at least one 1D NMR spectrum
mw:>100 mw:<150: all samples with molecular weight between 100 and 150
jacs: all the sample that contains
jacsin any of the fields (reference, names, ...)
mf:C10: all the sample that have a MF that contains
modified:>2021-04-11 modified:<2021-04-14 owner:justyna: all samples that are owned by "justyna" and where modified between April, 11 2021 and April, 14 2021
You can apply filters in the two dropdown selectors: the first one corresponds to the owner of the sample, you can choose
Anonymous Read (used to manipulate product even if not logged in). The second one gives the last modify time: you can choose between the
last month and the
last 5 years, or at
In the sample overview panel, you can sort the element by clicking on one of the icon in the menu bar: .
The first three buttons are used for sorting the sample by:
reverse product code,
modification date or
reverse modification date. You can also
refresh the list, see
hide and show samples and
copy the table of content.
A product is allowed to have an unlimited number of meta information. Meta information is characterized by a property followed by a value. The name of the property is searchable in the quick search.
For example if you add a meta information having as property 'country' you may search using 'country:colombia'.
In order to hide a sample you may click on the
eye icon on the sample line.
You have the possibility to display all the hidden samples by clicking on the
eye on the
top of the box. From that list you can then unhide a sample if you need.