7.42.1 (2024-11-19)
7.42.0 (2024-11-13)
7.41.3 (2024-10-14)
7.41.2 (2024-10-01)
7.41.1 (2024-08-06)
7.41.0 (2024-08-02)
- add deltaNeutrons in isotopicDistribution when calculating the isotopic distribution (#208) (a543d38)
7.40.2 (2024-07-31)
- peptide: allow convertion of peptide sequences if only one letter (69338f2)
7.40.1 (2024-07-11)
- isotopic-distribution: deal correctly with isotopologues in case of non natural isotopic distribution (74684ba)
- mf-parser: getIsotopesInfo set correctly in the atom property the atom and not the isotope or enriched isotope (43f1046)
7.40.0 (2024-07-08)
- mass-tools: expose function preprocessIonizations (a2cabe8)
- enable unicorn ESLint plugin and fix errors (9303048)
- improve types in isotopic-distribution and mf-parser (#202) (e5769cd)
7.39.1 (2024-06-29)
7.39.0 (2024-06-26)
7.38.0 (2024-06-05)
- MassTools expostes mfFromAtomicRatio (ab787f1)
7.37.0 (2024-06-05)
- mf-from-atomic-ratio: New package to find f from atomic ratio. Use in XPS for example. (06c1b3e)
7.36.1 (2024-05-17)
7.36.0 (2024-05-10)
- ms-spectrum: Charge is not calcluated on peaks anymore (30e045a)
- remove tests from build (7a6587e)
7.35.0 (2024-04-16)
7.34.0 (2024-04-03)
- mf-matcher: Add filter by minMW and maxMW for msemMatcher (c46e3b9)
7.33.5 (2024-03-16)
7.33.4 (2024-03-07)
- remove duplicates of ml-spectra-processing (040da0e)
7.33.3 (2024-03-07)
- update ml-spectra-processing (4df865d)
7.33.2 (2024-02-22)
- octochemdb: Cannot read property 'length' of undefined (f34993d)
7.33.1 (2024-02-15)
- octochemdb: fix sorting if not data (3ee9fdd)
7.33.0 (2024-01-30)
- octochemdb: search activesOrNaturals with noStereoTautomerID (52ade5b)
7.32.0 (2024-01-23)
- allow to select technique in InSilicoSpectra search (964afbf)
7.31.1 (2024-01-23)
- mass-fragmentation: array variables need to be plural (modes, ionizations) (672b9b0)
7.31.0 (2023-12-13)
- mass-fragmentation: use ionization and mode to get reactions (ca00605)
7.30.1 (2023-12-12)
- octochemdb: sort in silice spectra search by similarity (328e707)
7.30.0 (2023-12-12)
- ms-spectrum: MSComparator returns a similarity object (acdfff5)
7.29.0 (2023-12-06)
- if relative mass display possible MF for selected peak (153a591)
7.28.0 (2023-12-05)
- mass-fragmentation: improve reactions (876932b)
- octochemdb: add searchInsilicoSpectra by masses and mf (9f5e637)
- rename url to route (d894dc5)
7.27.0 (2023-12-04)
- ms-spectrum: Add new method getSimilarityByMasses (9409ffb)
- octochemdb: add searchInSilicoSpectra (cef6df1)
7.26.0 (2023-11-28)
- background color in svg is related to peak intensity (340e520)
- mass-fragmentation: improve db fragmentation reactions (1e3eaac)
7.25.0 (2023-11-21)
- mass-fragmentation: fragmentation without molfile (30fc7b9)
7.24.0 (2023-11-15)
- mass-fragmentation: improve reactions db (93ec153)
7.23.0 (2023-11-13)
- mass-fragmentation: improve reactions DB (09ce8db)
7.22.0 (2023-11-01)
- emdb: searchSimilarity add a factor that to match the experimental spectrum (183be3c)
7.21.0 (2023-10-31)
- isotopic-distribution: allow to have an auto zone for search similarity (d776120)
- isotopic-distribution: allow to specify a threshold to filter the peaks by height (b24f392)
- ms-spectrum: allow to specify threshold for peak picking (d398012)
- emdb: search similarity was not taking into account fwhm (8475459)
- isotopic-disribution: calculation of minY and maxY were inverted (38a1a9f)
7.20.1 (2023-10-19)
- update dependencies and force old version of ml-matrix and ml-fcnnls (aaffb31)
7.20.0 (2023-10-19)
- mf-parser: add 'flatten' to mf object to expand all the ranges (1c461ea)
- mf-parser: add flatten method on MF (and remove processRange) (4e3c799)
- mf-utilities: processRange do not optimize if there is no ranges (79a8e88)
- mf-utilities: processRange has an option to optimize in case only unique MF is important (ab235a0)
- mfs-deconvolution: allow customMFs (613e4a0)
7.19.1 (2023-10-16)
- mfs-deconvolution: buildCombined was buggy because mfs were reordered (8f148f6)
7.19.0 (2023-10-16)
- mfs-deconvolution: improve speed (e1ac88e)
7.18.0 (2023-10-13)
- mfs-deconvolution: return a function that allows to calculate filteredReconstructed (bfe5bd5)
7.17.0 (2023-10-11)
- mass-fragmentation: add molecules with same mass (e3cd1b7)
- mass-fragmentation: rename getMasses to groupByMZ (642c96e)
7.16.0 (2023-10-10)
7.15.0 (2023-10-10)
- octochemdb: massSpectra queries returns the database (ace015d)
7.14.0 (2023-10-10)
- mass-fragmentation: select ionization kind (abb429b)
- mass-fragmentation: update openchemlib-utils (10737d8)
7.13.1 (2023-10-06)
7.13.0 (2023-10-05)
- allow to findMFs with negative atoms (d4fa5c5)
7.12.0 (2023-09-28)
- add kwTitles in activesOrNaturals (9fdb6be)
- octochemdb: Generalise mass spectra search (#142) (de90b45)
- mfs-deconvolution: difference was not correctly calculated (2f7d37b)
7.11.3 (2023-09-04)
7.11.2 (2023-09-04)
- fetchJSON use local test files (55f222e)
- octochemdb: .only in tests (a089f13)
- octochemdb: fetch local files for activesOrNaturals (39d3a89)
- octochemdb: missing package msw for tests (00cf005)
- octochemdb: retry if fetch fail (8489705)
- use limit in tests to avoid timeout (b2c102e)
7.11.1 (2023-08-25)
7.11.0 (2023-08-25)
- mass-fragmentation: limit reactions (ad5c902)
- mass-fragmentation: generate all combinations of ionization (efcc9dd)
7.10.0 (2023-08-18)
- custom ionization db for fragmentation (4672fe4)
- mass-fragmentation: export getDatabase (37873c2)
- mass-tools: give access to MassFragmentation in lactame (b9e9879)
- mfs-deconvolution: add difference and matchingScore (c00901a)
- ms-spectrum: allow to define threshold for peakPicking when creating spectrum (bbf0365)
7.9.1 (2023-07-18)
- update dependencies (2beb667)
7.9.0 (2023-07-18)
7.8.2 (2023-07-17)
- octochemdb: taxonomy search (bf4eee0)
7.8.1 (2023-07-11)
- searchTaxonomies filter instead of find (f3b01fe)
7.8.0 (2023-07-11)
- apply ionization to fixed level #126 (028d53e)
- full fragmentation of mdma (ec526fb)
- get count of lowest children (4f7b02a)
- add new field titles (cadee5d)
- get observed monoisotopic mass #123 (592ff9a)
- increased timeout (ceffed3)
- octochemdb: prevent double DB creating (a925180)
- removed useless imports (18e42e9)
- updated snapshot (aafde06)
7.7.0 (2023-06-20)
- octochemdb: add callback for in-memory search DB preparation (a89d628)
- octochemdb: taxonomyTree (31a58e6)
7.6.0 (2023-06-19)
- octochemdb: add compoundsFromMF and append title (679103d)
- octochemdb: add excludedCollections (1a5f907)
- octochemdb: add taxonomyComparator (bf0aa42)
- octochemdb: compoundsFromMF sorts results by title length (90778bc)
- taxonomyTree (2cd05f1)
7.5.0 (2023-06-13)
- mfs-deconvolution: improve speed if no overlap between theoretical and experimental (ed6eb92)
7.4.0 (2023-06-13)
- mfs-deconvolution: add method reconstruct (c328711)
7.3.0 (2023-06-12)
- mass-tools: expose mfsDeconvolution (31e32c1)
- mfs-deconvolution: specify precision and sort result (c1b985e)
- octochemdb: add pubmedCompounds method (4ebadd2)
- search taxonomies (347da02)
- working version of mfsDeconvolutionq (e80c71c)
- octochemdb: correctly summarize taxonomies (ca91403)
7.2.0 (2023-05-31)
- db schema based on queryField and sort patents by nbCompounds (fa76d88)
- ms-spectrum: add spectrum info containing min / max values of the original spectrum (3dbf517)
- normalize activities (0f2a99a)
- octochemdb: expose activeOrNaturalSummarize (3be69fa)
- text search to summarize activeOrNatural entry (78a4112)
7.1.0 (2023-05-24)
- octochemdb: sort by default activesOrNaturals by nbMassSpectra (cbcf4d2)
7.0.0 (2023-05-24)
- move searchGNPS to OctoChemDB
- remove searchPubchem, searchActivesOrNaturals, searchAndGroupActivesOrNaturals
- mf-parser: possibility to customize getInfo fieldNames for em (d4e422e)
- move searchGNPS to OctoChemDB (abff44a)
- octochemdb: add activeOrNaturalDetails (610f7b1)
- octochemdb: add activeOrNaturalSummarize (ca852b7)
- octochemdb: add activesOrNaturals and activesOrNaturalsByMF (9a31172)
- octochemdb: add package and mfsFromEM (6d97f90)
- octochemdb: allow to retrieve thousands of patents in activesOrNaturalsDetailllllllls (c8425c5)
- use octochemdb.cheminfo.org and refactor searchActivesOrNaturals (d216a82)
- mass-tools: expose getBestPeaks that was removed in a previous commit (d585116)
- mf-finder: minCharge and maxCharge was incorrectly managed by TargetMassCache (dd53e2e)
- remove searchPubchem, searchActivesOrNaturals, searchAndGroupActivesOrNaturals (bac4a83)
6.12.0 (2023-04-28)
- mf-matcher: allow filtering by absolute charge (8e45b1d)
6.11.0 (2023-03-28)
- isotopic-distribution: add getVariables method (fc452b9)
6.10.1 (2023-03-25)
- update dependencies (ea54f52)
6.10.0 (2023-03-21)
- add selectedMasses options in MSComparator (31f830a)
- update dependencies (5561677)
6.9.0 (2023-03-21)
- getInfo returns the sum if many parts (b96a6d6)
6.8.0 (2023-02-17)
- ms-spectrum: MSComparator has 2 new options: requiredY and minNbCommonPeaks (3fa3ea5)
6.7.0 (2023-02-14)
- mass-tools: expose searchGNPS (5d57a09)
6.6.0 (2023-02-14)
- mass-tools: expose ensureCase (316aa11)
- ms-spectrum: add minMaxX (af77171)
- ms-spectrum: create searchGNPS (3bb28ba)
- isContinuous was not correcly allowing fails (c3e705a)
6.5.0 (2023-01-30)
- add CITATION.cff (eabded5)
6.4.1 (2023-01-11)
- emdb: increase timeout on search.test (e23b3c5)
- emdb: increase timeout on searchCommercials.test (a8d6a0b)
- increase timeout to avoid test failing (95fb021)
6.4.0 (2023-01-11)
- add T as group (synonym of 3H) (1ad569a)
6.3.0 (2022-12-20)
- mf-finder: Add docs and filter options to mfIncluded (1c532f3)
- ms-spectrum: add class MSComparator to get spectra similarity (f794da6)
6.2.0 (2022-12-16)
- mf-finder: add method mfIncluded (88e937c)
6.1.0 (2022-12-13)
- add options in mass-fragmentation to select the fragments to generate (28eaea5)
- emdb: add count in fromMolecules (bd9fab5)
- emdb: add method fromMolecules (ecde199)
- mass-fragmentation: add package mass-fragmentation (1e858bd)
6.0.2 (2022-12-06)
- create more compatible build of mass-tools (7b6ded6)
6.0.1 (2022-12-05)
- build script for lerna publish (cfca9a8)
6.0.0 (2022-12-05)
- remove default export from all the packages
- emdb: rename DBManager to EMDB
- emdb: remove IsotopicDistribution and MFParser. You should use mass-tools to have those 2 librairies
- emdb: remove IsotopicDistribution and MFParser. You should use mass-tools to have those 2 librairies (e6a3cc1)
- emdb: rename DBManager to EMDB (e6a3cc1)
- remove default export from all the packages (e6a3cc1)
5.11.2 (2022-11-02)
- mf-from-google-sheet: remove request library (b2ceec4)
5.11.1 (2022-10-24)
- ensureUniqueMF bug because not sorted (e6790e7)
5.11.0 (2022-10-19)
- add option 'uniqueMFs' in fromMonoisotopicMass (7f294ed)
5.10.1 (2022-10-19)
- rename getRangeForFragment to getRangesForFragment (c415157)
5.10.0 (2022-10-18)
- add getRangeForFragment (6f34dbc)
- expose preprocessRanges in mf-utilities (c6ba497)
- use new pubchem.cheminfo api (700b4de)
5.9.0 (2022-08-03)
- add nbWithMassSpectra in searchActivesOrNaturals (97f6f53)
5.8.2 (2022-07-20)
- use em to check if searchPubchem and searchActives are in the range (3130ac8)
5.8.1 (2022-07-20)
- searchActivesOrNaturals and problem of S0 (96fbf7e)
5.8.0 (2022-07-12)
- allow range filtering in searchPubchem (f9dbdf1)
5.7.0 (2022-07-12)
- allow to searchActivesOrNaturals with range filter (8179e41)
5.6.0 (2022-07-05)
- add searchActivesOrNaturals (515b4e0)
- isotopic-distribution: in case minY is too big and no peaks are found (a0fdc29)
5.5.4 (2022-05-09)
- ms-report: correct end group terminal replacement (7a1c937)
- rename fetch to avoid conflict with new native fetch function (aff7aa8)
5.5.3 (2022-03-25)
5.5.2 (2022-03-04)
5.5.1 (2022-02-15)
- import emdb in getFragmentPeaks (986ad0b)
5.5.0 (2022-02-15)
- ms-spectrum: add getFragmentPeaks (1e68a66)
- update gsd dependency (3253310)
5.4.0 (2022-02-14)
- ms-report: add minRelativeQuantity (86bfaea)
5.3.0 (2022-02-02)
- mf-matcher: add property allowNegativeAtoms (58cc28c)
- mf-utilities: preprocessIonizations add atoms property (85fdcb1)
5.2.1 (2022-02-01)
- better deal with non possible isotopic distribution (negative number of atoms) (7bb9d6b)
5.2.0 (2022-01-28)
- emdb: allow many monoisotopic mass in searchPubchem (76346ab)
5.1.1 (2022-01-25)
- emdb: onStep option was not forwarded (7e1674e)
5.1.0 (2022-01-25)
- ms-spectrum: add sumValue option in getPeaks (bf2209d)
- emdb: appendFragmentsInfo will first normalize peaks (c88a07f)
5.0.0 (2022-01-25)
- searchSimilarity is now async
- emdb.fromXYZ are async
- mf-generator is now async and allow an onStep callback
- emdb.fromXYZ are async (ff39358)
- emdb: add method to appendFragmentsInfo (4d54959)
- mf-generator is now async and allow an onStep callback (a9dbc39)
- searchSimilarity is now async (8e5ec53)
4.3.0 (2022-01-21)
- emdb: allow to find MF from a list of monoisotopic masses (f301b43)
- remove compatibility with node 10 (67a770a)
4.2.1 (2022-01-19)
- correct search pubchem with negative charges (d27332a)
4.2.0 (2022-01-18)
- ms-report: allow to specify minimum quantity (4df34c0)
4.1.1 (2022-01-18)
- isotopic-distribution: getXY with no peaks (8f8b9e5)
4.1.0 (2022-01-17)
- allow peptidic sequence to filter on parts using filter.callback (bd6d84b)
4.0.0 (2022-01-17)
- ms-report: similarity should be given as a number between 0 and 1
- add filter for SVG (cf5d74a)
- ms-report: similarity should be given as a number between 0 and 1 (c1f8735)
3.1.0 (2021-12-24)
- add getPeaks in isotopicDistribution (588ba2d)
3.0.0 (2021-10-10)
- peakPicking returns all the properties from data
- add MF toText and toCanonicText (112f3da)
- chemical-elements: add stableIsotopesObject (1dfead4)
- isotopic-distribution: add composition in isotopes (3ab41ba)
- isotopic-distribution: add label, shortComposition, shortLabel, composition as peak properties (ef4dbbc)
- isotopic-distribution: change composition to a string (4606329)
- isotopic-distribution: getXY returns also other existing arrays (f6714b1)
- mf-parser: expose subscript / superscript UTF8 mapping (cf009c9)
- ms-spectrum: add Spectrum.fromPeaks (b2dc1db)
- peakPicking returns all the properties from data (52df8a0)
- chemical-elements: correct name stableIsotopesObject (ca0aa26)
- incorrectly replace unnamed function by arrow function (2e1082e)
2.0.0 (2021-10-04)
- mf-global exports groups and elements (and not Groups and Elements)
- add getMassRemainder (e5be1ab)
- getMassRemainder should make a copy of the data (58ee959)
- mf-global exports groups and elements (and not Groups and Elements) (8fc0281)
1.1.1 (2021-08-29)
- add missing mf-parser descriiption (c0faa0d)
1.1.0 (2021-07-12)
- copy README to mass-tools npm package (34c57f8)
1.0.2 (2021-07-05)
- isContinuous method in the browser (9220a31)
1.0.1 (2021-07-05)
- ignore small peaks in isContinous (183c5c5)
1.0.0 (2021-06-16)
- isotopic-distribution: add options sumValue in getXY (fd883f2)
- fix name of glycine derivatives (45ca580)
0.63.0 (2021-06-09)
- add Phg, Hpg, Dpg abbreviation groups (e8f7067)
0.62.0 (2021-06-09)
- add MF.getElements (f1822bf)
0.61.2 (2021-05-28)
- valence of Si (08f5d43)
0.61.1 (2021-04-28)
- allow isolated peptides fragments even with links (a3fbd2f)
0.61.0 (2021-04-20)
- allow to have anchors # in MF (4c920ff)
- emdb: fromPeptidicSequence allows many sequences separated by a comma (8f2495f)
- format MF containing anchors (dc8d469)
- generate-mf: allows to filter by matching # (d32388a)
- migrate peptide project to mass-tools (4c94d3f)
- mf-generator: anchors were not working correctly (c75da9c)
0.60.4 (2021-03-24)
0.60.3 (2021-03-24)
- mf-from-ea: update spelling mistake in README (3de19c5)
0.60.2 (2021-03-16)
- wrong links in some packages.json (3c5829a)
0.60.1 (2021-03-16)
- lactame deployment script (20b5ee1)
0.60.0 (2021-03-15)
- mf-parser: allow to define fractional multiplier (e999df0)
- add --no-verify-access flag to lerna publish (185234c)
0.59.2 (2021-03-12)
- specify git user.email and user.name in release (a1cfc91)
0.59.1 (2021-03-12)
- add --no-ci in lerna bootstrap (bb600fe)
- build after moving files (7d00d75)
- fix installation of dependencies for eslint check (09af03f)
- missing dependencies (989220e)
- move mass-tools as a normal package for lerna (301e01b)
- release correctly npm package (1b286f3)
- test action (a949379)
0.59.0 (2021-03-01)
- emdb: setExperimentalSpectrum has an option not to norm the result (b63e575)
- emdb: setExperimentalSpectrum returns the Spectrum (25f9e49)
0.58.2 (2021-01-06)
- emdb: search pubchem was not taking into account the mass of electron (8d09531)
0.58.1 (2021-01-06)
- mf-finder: wrong calculation of atoms (c750a76)
0.58.0 (2021-01-06)
- mf-finder: add advanced filtering (callbac) (4d1c3b2)
- mf-finder: add atoms and groups in results (831d4ce)
- mf-finder: add limit options (e6f3212)
- mf-finder: filter options object (6cd7f2b)
- add callback filter in fromArray (4a29055)
- add callback filter in fromNucleicSequence (23ca491)
- add callback filter in fromPeptidicSequence (cec7558)
- add testcase and callback in generateMFs (26322d7)
- fromRange allows a callback filter (ddea80c)
- update dependencies (44a9baf)
- mf-generator: documentation for unsaturation filters (ee5a391)
- fix folder name on lactame (79df00d)
0.57.0 (2021-01-05)
- add callback in msemMatcher (cca73e9)
- allow to filter using callback in searchMSEM and searchSimilarity (4b48fc2)
- RENAME BUILD from molecular-formula to mass-tools (e86542c)
0.56.1 (2020-11-24)
- mf-from-ea: Deal correctly with undefined targets (611615f)
0.56.0 (2020-11-24)
- add mfFromEA in readme (2a9a083)
- mass-tools: add mfFromEA (678c079)
- mf-from-ea: Improve speed (3d236cd)
- mf-from-ea: return results sorted by totalError (d19c017)
- addming mf-from-ea (fb127be)
- mf-from-ea: improve README (3d926d8)
0.55.2 (2020-11-23)
- custom build and keep molecular-formula on lacdtame (2b3f39c)
0.55.1 (2020-11-23)
- try to rename to mass-tools because npm does not want to publish it (bfc094d)
0.55.0 (2020-11-23)
- improve filterFct in generateMFs (b177219)
- matcher: add filterFct (fd9fb68)
- add furan phosphate (7887c9a)
- add Lxx for isoleucine or leucine (1c43d85)
- add mfDiff (f082f57)
- add more groups (1e81ac4)
- add types in groups.tsv (5941d60)
- allow to specifiy isotopes in ranges (3a5552d)
- deal with fromNucleicSequence of modified base (041b93f)
- isotopicDistribution - add options to getTable (03a0da1)
- replace furanThreeTerm by group Furp (b1efb06)
- nucleotide: add ensureUppercaseSequence (23b60d1)
- nucleotide: sequence to MF deals with other oneLetter code (0bfd369)
- calculate sequence in fromPeptidic and fromNucleic (078e60e)
- combine base loss and change nomenclature (8dedc39)
- expose getPeaks and getBestPeaks (233678a)
- limit number of generated MF (d361ed7)
- throw in getGaussian if to big array (f80d76b)
- working on non exaustive baseloss for nucleotide (0e8d2fa)
- add spaces around salt bullet for display (43499ab)
- add test-coverage (52e18b8)
- bug on squenceSVG for modified peptides (95aebb8)
- correcly use Xle and J for Lys / Ile (e1b2250)
- do not calculate combined if estimate (b96535a)
- fromNucleicSequence estimate bug (01ae485)
- groups containing twice phosphate (2267e69)
- limit database generation to 100000 (6e3eed3)
- problem with spectrumGenerator and integer nbPoints (eed40df)
- some groups description (36f8427)
- nucleotide: problem with HO and H in sequence (8e16119)
- svg color for similarity if merge (a043c15)
- chemical-elements: leave unstable istopes (39a6f5b)