Open Notebook Science Challenge

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PCA Chemical Space for Ethanol PCAChemicalSpace.png
PCA Chemical Space for Ethanol
Descriptor Chemical Space for THF: ALOGP vs. MW DescriptorChemicalSpace.png
Descriptor Chemical Space for THF: ALOGP vs. MW

The Open Notebook Science Challenge is a crowdsourcing research project which collects measurements of the non-aqueous solubility of organic compounds and publishes these as open data; findings are reported in an open notebook science manner. Although anyone may contribute research data, the competition is only open to post-secondary students in the US and UK.

Contents

The challenge in turn forms part of the UsefulChem project, an ongoing open notebook science effort to synthesize and screen potential new anti-malarial drugs. [1] Data from the Solubility Challenge will be used to build predictive computational models of solubility for use in optimising syntheses. [2]

The challenge began on September 28, 2008 [3] and, as of February 2014, involves researchers and their students from at least 4 different institutions [4] and has resulted in the acquisition of over 7672 solubility measurements. [5]

Prizes

To encourage participation, each month an award [6] is given to the student who does, in the opinion of the judges, [7] the best work. In order to participate, students have to be a US or UK resident. [8] The award is a US$500 cash prize. The first three winners also received a year's subscription to the journal Nature . The awards are sponsored by Submeta [9] and Nature.

Request an experiment

As well as concentrating on compounds related to the Ugi reaction, the ONSchallenge allows anyone to request a solubility measurement experiment. [10]

Chemical donations

Sigma Aldrich is also an official sponsor of the Open Notebook Science Challenge. Sigma Aldrich is participating by donating and shipping requested chemicals to any experimenters in the US or UK [11] for free.

Related Research Articles

<span class="mw-page-title-main">Potassium hydroxide</span> Inorganic compound (KOH)

Potassium hydroxide is an inorganic compound with the formula KOH, and is commonly called caustic potash.

In the physical sciences, a partition coefficient (P) or distribution coefficient (D) is the ratio of concentrations of a compound in a mixture of two immiscible solvents at equilibrium. This ratio is therefore a comparison of the solubilities of the solute in these two liquids. The partition coefficient generally refers to the concentration ratio of un-ionized species of compound, whereas the distribution coefficient refers to the concentration ratio of all species of the compound.

<span class="mw-page-title-main">Titanium tetrachloride</span> Inorganic chemical compound

Titanium tetrachloride is the inorganic compound with the formula TiCl4. It is an important intermediate in the production of titanium metal and the pigment titanium dioxide. TiCl4 is a volatile liquid. Upon contact with humid air, it forms thick clouds of titanium dioxide and hydrochloric acid, a reaction that was formerly exploited for use in smoke machines. It is sometimes referred to as “tickle” or “tickle 4”, as a phonetic representation of the symbols of its molecular formula.

<span class="mw-page-title-main">Lithium chloride</span> Chemical compound

Lithium chloride is a chemical compound with the formula LiCl. The salt is a typical ionic compound (with certain covalent characteristics), although the small size of the Li+ ion gives rise to properties not seen for other alkali metal chlorides, such as extraordinary solubility in polar solvents (83.05 g/100 mL of water at 20 °C) and its hygroscopic properties.

<span class="mw-page-title-main">Sodium iodide</span> Chemical compound

Sodium iodide (chemical formula NaI) is an ionic compound formed from the chemical reaction of sodium metal and iodine. Under standard conditions, it is a white, water-soluble solid comprising a 1:1 mix of sodium cations (Na+) and iodide anions (I) in a crystal lattice. It is used mainly as a nutritional supplement and in organic chemistry. It is produced industrially as the salt formed when acidic iodides react with sodium hydroxide. It is a chaotropic salt.

Sigma-Aldrich is an American chemical, life science, and biotechnology company owned by the multinational chemical conglomerate Merck Group.

<span class="mw-page-title-main">Silver oxide</span> Chemical compound

Silver oxide is the chemical compound with the formula Ag2O. It is a fine black or dark brown powder that is used to prepare other silver compounds.

<span class="mw-page-title-main">Iron(II) fluoride</span> Chemical compound

Iron(II) fluoride or ferrous fluoride is an inorganic compound with the molecular formula FeF2. It forms a tetrahydrate FeF2·4H2O that is often referred to by the same names. The anhydrous and hydrated forms are white crystalline solids.

<span class="mw-page-title-main">Triethyloxonium tetrafluoroborate</span> Chemical compound

Triethyloxonium tetrafluoroborate is the organic oxonium compound with the formula [(CH3CH2)3O]+[BF4]. It is often called Meerwein's reagent or Meerwein's salt after its discoverer Hans Meerwein. Also well known and commercially available is the related trimethyloxonium tetrafluoroborate. The compounds are white solids that dissolve in polar organic solvents. They are strong alkylating agents. Aside from the BF−4 salt, many related derivatives are available.

<span class="mw-page-title-main">Indigo carmine</span> Chemical compound

Indigo carmine, or 5,5′-indigodisulfonic acid sodium salt, is an organic salt derived from indigo by aromatic sulfonation, which renders the compound soluble in water. It is approved for use as a food colorant in the United States and European Union to produce a blue color. It has the E number E132. It is also a pH indicator.

<i>N</i>-Nitrosodiethylamine Chemical compound

N-Nitrosodiethylamine (NDEA) is an organic compound with the formula Et2NNO (Et = C2H5). A member of the nitrosamines, it is a light-sensitive, volatile, clear yellow oil that is soluble in water, lipids, and other organic solvents. It has an amine or aromatic odor. It is used as gasoline and lubricant additive, antioxidant, and stabilizer for industry materials. When heated to decomposition, N-nitrosodiethylamine emits toxic fumes of nitrogen oxides. N-Nitrosodiethylamine affects DNA integrity, probably by alkylation, and is used in experimental research to induce liver tumorigenesis. It is carcinogenic and mutagenic. NDEA has also been found to perturb amino acid biosynthesis including arginine, as well as DNA damage repair and mitochondrial genome maintenance in yeast.

Open-notebook science is the practice of making the entire primary record of a research project publicly available online as it is recorded. This involves placing the personal, or laboratory, notebook of the researcher online along with all raw and processed data, and any associated material, as this material is generated. The approach may be summed up by the slogan 'no insider information'. It is the logical extreme of transparent approaches to research and explicitly includes the making available of failed, less significant, and otherwise unpublished experiments; so called 'dark data'. The practice of open notebook science, although not the norm in the academic community, has gained significant recent attention in the research and general media as part of a general trend towards more open approaches in research practice and publishing. Open notebook science can therefore be described as part of a wider open science movement that includes the advocacy and adoption of open access publication, open data, crowdsourcing data, and citizen science. It is inspired in part by the success of open-source software and draws on many of its ideas.

<span class="mw-page-title-main">Benzenesulfonic acid</span> Chemical compound

Benzenesulfonic acid (conjugate base benzenesulfonate) is an organosulfur compound with the formula C6H6O3S. It is the simplest aromatic sulfonic acid. It forms white deliquescent sheet crystals or a white waxy solid that is soluble in water and ethanol, slightly soluble in benzene and insoluble in nonpolar solvents like diethyl ether. It is often stored in the form of alkali metal salts. Its aqueous solution is strongly acidic.

<span class="mw-page-title-main">Magnesium acetate</span> Chemical compound

Anhydrous magnesium acetate has the chemical formula Mg(C2H3O2)2 and in its hydrated form, magnesium acetate tetrahydrate, it has the chemical formula Mg(CH3COO)2 • 4H2O. In this compound magnesium has an oxidation state of 2+. Magnesium acetate is the magnesium salt of acetic acid. It is deliquescent and upon heating, it decomposes to form magnesium oxide. Magnesium acetate is commonly used as a source of magnesium in biological reactions.

<span class="mw-page-title-main">2,4-Dinitrochlorobenzene</span> Chemical compound

2,4-Dinitrochlorobenzene (DNCB) is an organic compound with the chemical formula (O2N)2C6H3Cl. It is a yellow solid that is soluble in organic solvents. It is an important intermediate for the industrial production of other compounds.

<span class="mw-page-title-main">Borane dimethylsulfide</span> Chemical compound

Borane dimethylsulfide (BMS) is a chemical compound with the chemical formula BH3·S(CH3)2. It is an adduct between borane molecule and dimethyl sulfide molecule. It is a complexed borane reagent that is used for hydroborations and reductions. The advantages of BMS over other borane reagents, such as borane-tetrahydrofuran, are its increased stability and higher solubility. BMS is commercially available at much higher concentrations than its tetrahydrofuran counterpart and does not require sodium borohydride as a stabilizer, which could result in undesired side reactions. In contrast, BH3·THF requires sodium borohydride to inhibit reduction of THF to tributyl borate. BMS is soluble in most aprotic solvents.

<span class="mw-page-title-main">Acetylferrocene</span> Chemical compound

Acetylferrocene is the organoiron compound with the formula (C5H5)Fe(C5H4COCH3). It consists of ferrocene substituted by an acetyl group on one of the cyclopentadienyl rings. It is an orange, air-stable solid that is soluble in organic solvents.

<span class="mw-page-title-main">Jean-Claude Bradley</span>

Jean-Claude Bradley was a chemist who actively promoted Open Science in chemistry, including at the White House, for which he was awarded the Blue Obelisk award in 2007. He coined the term "Open Notebook science". He died in May 2014. A memorial symposium was held July 14, 2014 at Cambridge University, UK.

<span class="mw-page-title-main">2-Hydroxy-3-morpholinopropanesulfonic acid</span> Chemical compound

MOPSO is a zwitterionic organic chemical buffering agent; one of Good's buffers. MOPSO and MOPS are chemically similar, differing only in the presence of a hydroxyl group on the C-2 of the propane moiety. It has a useful pH range of 6.5-7.9 in the physiological range, making it useful for cell culture work. It has a pKa of 6.9 with ΔpKa/°C of -0.015 and a solubility in water at 0°C of 0.75 M.

<span class="mw-page-title-main">Diphenylcarbazide</span> Chemical compound

1,5-Diphenylcarbazide is a chemical compound from the group of the carbazides. It has a structural formula similar to that of diphenylcarbazone and can be easily converted into it by oxidation.

References

  1. UsefulChem
  2. ONS solubility modeling and prediction
  3. The beginning of the Open Notebook Science challenge
  4. List of experiments
  5. [lxsrv7.oru.edu/~alang/onsc/chemspace/cs.php Solubility of Organic Compounds in Organic Solvents]
  6. A News Story Discussing the Awards
  7. ONS Challenge judges
  8. ONS Challenge Rules
  9. submeta
  10. [lxsrv7.oru.edu/~alang/onsc/solubility/solubility.php request a solubility measurement experiment]
  11. Sigma Aldrich's involvement with the ONS challenge