Sample Components

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Sample Component Types

Type	Subtype	Comments
Bio Macromolecule	Protein
	Nucleic Acid - DNA	Deoxyribonucleic acid samples
	Nucleic Acid - RNA	Ribonucleic acid samples
	Carbohydrate	Sugar molecules and polysaccharides
Small molecules	Metabolite	Small bioactive molecules involved in metabolism
	Natural Product	Compounds isolated from natural sources
	Other organic	Organic compounds not classified elsewhere
Chemical Formula	Chemical Formula	Explicit formula-based representation of a compound
Polymer	Polymer	Synthetic or natural long-chain molecular compounds
Mixtures	Biological Material	Mixed biological content such as tissue extracts
	Environmental Sample	Samples derived from environmental sources
Components	Solvent System
	Buffer
	Salt
	Internal Standard
	Indirect Referencing Standard
Additives	Detergent
	Lipid
	Micelle
	Bicelle
	Nano-disk
	Stretched or Compressed Gell
	Excipient
	Polarizing Agent
	Paramagnetic compound
Other	Other	Any sample not classified in the above categories

Protein Details

Name	Description
Molecular Weight	Molecular weight of the protein
Purity (%)	Estimated percentage purity of the sample (e.g., from SDS-PAGE or gel filtration)
Uniport ID	Accession ID linking the protein to the UniProt database.
Number of subunits	How many subunits
AA Sequence	Exact sequence of construct in the NMR tube (including any uncleaved tags or additional amino acids)
Protein conformational state	Specify if the protein is globular, membrane, fibril or disordered
Monomer/Homo-Oligomer	Indicate if the protein exists as a monomer or homo-oligomer; if oligomeric, specify whether it is symmetric or asymmetric.
Modification	Users can document modifications type, location in the amino acid sequence, and an optional description. While a list of common modification types is provided, custom types may also be entered. Suggested modification types: Linkage - Disulfide Post-translation Modification Phosphorylation Acetylation Glycosylation Lipidation Nitrosylation Ubiquitination Non-standard AA Paramagnetic Tags Purification Tags N-His6 C-His6 N-Strep C-Strep N-GST C-GST N-Trx (Thioredoxin) C-Trx

Nucleic Acid (DNA, RNA) Details

Name	Description
Molecular Weight	Molecular weight of the nucleic acid
Purity (%)	Estimated percentage purity of the sample (e.g., from SDS-PAGE)
GenBank ID
NA Sequence 5’-3’	Nucleic Acid Sequence (Note: Fasta format entry)
Non-Standard	If the sequence has non-standard bases, provide a description
Covalent Linkage	If the sequence has covalent linkage, define its type and location
Modification	Users can document modifications type, location in the sequence, and an optional description. While a list of common modification types is provided, custom types may also be entered. Suggested modification types: Linkage Post-translation Modification Phosphorylation Acetylation Glycosylation Lipidation Nitrosylation Ubiquitination Non-standard NA Paramagnetic Tags Purification Tags N-His6 C-His6 N-Strep C-Strep N-GST C-GST N-Trx (Thioredoxin) C-Trx

Carbohydrate details

Name	Description
Molecular Weight	Molecular weight of the carbohydrate sample
Purity (%)	Estimated percentage purity of the sample
Classification	Specify type: Oligosaccharides Polysaccharides
IUPAC condensed string	IUPAC condensed notation describing carbohydrate structure
Tags	Additional descriptors or identifiers for the carbohydrate
Modification	Users can document modification type and provide description. Supported types include: Glycopeptides Glycolipids Glycosides

Small molecules/Chemical Formula Details

Name	Description
Molecular Weight	Molecular weight of the chemical substance
Purity (%)	Estimated percentage purity of the sample
PUBChem ID	Identifier from the PubChem database of chemical molecules (Compound ID number)
CAS ID	Unique identification number assigned by the Chemical Abstracts Service (CAS)
Chemical Formula	Enter chemical formula
InChI	Standardized InChI identifier
Class	Class of Material: Small molecule Polycrystalline Amorphous Zeolite Single Crystal Heterostructure Glass
Class Description	Detailed description of the material class

Polymer Details

Name	Description
Tacticity	Define tacticity type: Atactic Eutactic Isotactic Syntactic Indeterminate
Branching	Specify whether the polymer is linear or branched
Source	Indicate whether the polymer is synthetic or biological. If biological, an option is available to enter the biological source.
Weight Average Molecular Weight	In kDa
Number Average Molecular Weight	In kDa
Dispersity
Polymer repeat sequence	User can provide following details: Number of Subunits Degree of substitution Length of repeated sequence Sequence order Total number of repeats
Description	Additional notes or information about the polymer
Polymer subunit	User has an option to add one or more polymer subunits. Following details can be provided: Abbreviation Full Name Chemical Formula Subunit molecular weight (Da)

Biological Material Details

Source Organism	Human, Mouse, E. coli, but also allow user entered value
Biological sample type	Serum Urine Whole Blood Cell Extract Tissue
Sample Category	Study Sample Buffer Bank, Extraction Bank Internal QC External QC
Local Sample ID	Applicable only when creating multi sample
Extraction	Whether the sample was extracted. If so, following extraction methods are available: Methanol:water 80:20% 100% Methanol 100% water 100% isopropanol 100% DMSO Chloroform:methanol (2:1) Other None
Description	Additional notes or information