05/30/09 UPDATES, ADDITIONS AND PLANS FOR SPLATALOGUE FOR ALMA FULL SCIENCE OPERATIONS Anthony J. Remijan North American ALMA Science Center (NAASC) 71st International Symposium on Molecular Spectroscopy June 24, 2016

Data reduction tool(s) 05/30/09 Splatalogue was created to satisfy ALMA’s need to have an up-to-date and complete spectral line database Until now most observatory software included only a single catalog or ad hoc line list into their: Observing tool Proposal tool Data reduction tool(s) This is problematic because there are pros and cons associated with each individual list and moreover, these observatory line lists were almost never updated – a situation that ALMA cannot afford to follow Our goal is to include all of the standard catalogs (i.e. JPL, CDMS) plus others from around the world (i.e. ToyaMA, SLAIM, OSU), and also recombination and atomic lines 2

NA “Beyond Core” deliverables include: ALMA simulator 05/30/09 Although ALMA requires a spectral line database, no plan was in place to develop a comprehensive one -- Splatalogue began in 2005 as a “beyond core” NA ARC activity to fulfill this need. User Tools include: ALMA Observing Tool Archive Helpdesk CASA User Documentation NA “Beyond Core” deliverables include: ALMA simulator Schools, Workshops, Tutorials Splatalogue Other ARCs are providing similar in kind contributions according to interest “beyond core” ARC deliverables are designed to enhance the capabilities of the CORE deliverables to the astronomical community. 3

..VO-compliant, queryable under the IVOA SLAP protocol. 05/30/09 ..VO-compliant, queryable under the IVOA SLAP protocol. From a querying point-of-view, Splatalogue has two major modes of operation: User-friendly (a PHP based web interface – major overhauls continue) application- friendly (IVOA-compliant queries in VO-table XML) Direct Access to the MySql backend is available upon request.

MySql Database Structure

05/30/09 http://www.splatalogue.net 6

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Select Species >1300 to choose from 05/30/09 Select Species >1300 to choose from Mass Calculator (eases search) Version Number Search Frequency Range Search Energy Range 8

BLUE (atmospheric) RED (possible) WHITE (known) GREEN (probable) 05/30/09 BLUE (atmospheric) RED (possible) WHITE (known) GREEN (probable) 9

New search features for Advanced page Arbitrary number of frequency ranges are now simultaneously searchable Filter by observed transitions Output detailed observational information

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Note how Splatalogue reports the quantum numbers 05/30/09 Note how Splatalogue reports the quantum numbers “Click on” the chemical formula 12

“Data Sheets” are displayed from JPL and CDMS 05/30/09 “Data Sheets” are displayed from JPL and CDMS 13

Splatalogue in the ALMA OT 05/30/09

Splatalogue in CASA 05/30/09

Splatalogue in the ALMA Archive 05/30/09

Version 3.0! Includes new data and new features. New additions to Splatalogue Version 3.0! Includes new data and new features. Splat V3.0 contains 8.1 million transitions from >1300 linelists for 1070 unique molecular and atomic species. (compare to V2, which has 6.2 million transitions for 918 species) Data sets Fully updated (as of June 2016) repository of JPL and CDMS entries 236 new linelists, including (all under version control): 152 new molecular species 84 newly updated linelists (In process) Addition of all temperature resolved experimental spectra from DeLucia group Methyl formate, ethyl + vinyl cyanide, methanol NRAO recommended frequency list fully updated Observational data (source, study, etc) updated to include recent surveys, and old observational data has been migrated to the newly updated NRAO recommended linelists

Coming soon… Quality of life: Scientific: Data handling: Web-based platform for bug reports / feature requests Standardized method for user request/submission of new linelist submission Improved documentation regarding calculation of derived quantities and advanced usage of Splatalogue database (New user manual already available!) Scientific: Derived quantity calculators (e.g. critical density estimations) Intensity scaling at arbitrary temperatures (because 300 K isn’t often all that useful!) Power law fits of rotational partition functions Data handling: Simple Python wrapper/API for Splatalogue (for the Python nerds) Search results outputted directly into pandas Dataframe VAO compliant data output, as needed. Predict and output spectra directly from search results (maybe with arbitrary lineshape parameters?)

Expert Input from the community needed: 05/30/09 Expert Input from the community needed: NRAO recommended freqs in Splatalogue represent a good start, but an international “working group” of experts should be established to decide – should it only be done for observed astronomical molecules? High level ALMA software requirement is that OT and CASA must be able to work offline. To satisfy this need, we need a subset of lines to ship with these tools (full query available when online). What is the appropriate subset of lines and what all needs to be included? Expanding the SLAP and SSLDM Protocols – only defined for “lines” not the metadata for molecules (molecular constants, partition functions etc) – what all should be included? 19

Currently Available Public Molecular Spectral Line Databases & Interfaces 05/30/09 Astronomers Software applications ALMA Archive ALMA OT SLAP protocol WWW WWW WWW WWW WWW API This slide describes how the NAASC sees the situation concerning current publically available interfaces to molecular spectral line databases that are of interest to astronomers. The main databases are listed, and the lines indicate that the primary public interface to them is through the web. The ALMA Observing Tool (OT) is being built so that it will access whatever databases are in the ALMA Archive. There is already a mechanism for the ALMA archive to directly query splatalogue, using the SLAP protocol, although this connection is not yet enabled. The heavy lines running beneath the database boxes indicate that there is a process by which data from JPL, CDMS, ToyaMA and Lovas/NIST are incorporated into Splatalogue. This happens every few months. In the meanwhile, JPL, CDMS and ToyaMA may add additional data which is not yet incorporated in Splatalogue - this extra data is indicated by the boxes labelled “JPL+”, “CDMS+”, and “ToyaMA+”. The NAASC is working on an API for Splatalogue so that it can be directly queried by software applications. This is indicated by the dashed box and arrows. Not depicted are other stand-alone programs which incorporate or use the databases, such as Cassis. CDMS+ ToyaMA+ JPL+ Other Apps Lovas/NIST CDMS ToyaMA JPL NRAO Rec Freq Splatalogue SLAIM Recomb

Molecular Spectral Line Databases & Interfaces in the VO Era (A model) 05/30/09 Molecular Spectral Line Databases & Interfaces in the VO Era (A model) Astronomers VO applications Software applications ALMA Archive ALMA OT e.g.: ALMA Rec Freq VO app VO Queries (Users or applications) (requires VO spectral line standard) WWW WWW WWW WWW API This slide describes a possible model that we should perhaps work towards. In this model, there is a VO spectral line standard that we all agree upon and adopt. In this model, the data within the databases of each of the primary database providers is directly accessible via the VO. There is therefore no more need for Splatalogue to ingest data from any database which adopts these protocols (in the figure, we assume that JPL and CDMS both adopt these protcols, but that ToyaMA does not so is still ingested periodically by Splatalogue). The databases are still available via the web, and the API’s are still available, but most access would be via direct VO queries or VO applications. We also indicate that it is likely that additional databases are generated as a result of Herschel & ALMA observations. Other Apps CDMS+ ToyaMA+ ALMA/Herschel Generated Databases JPL+ NRAO Rec Freq NRAO Rec Freq ALMA/Herschel Generated Databases CDMS ToyaMA JPL Splatalogue ALMA/Herschel Generated Databases SLAIM Lovas/NIST Recomb OSU